Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.par

WINDOWS INFORMATION: (44.70a 64-bit (release 10-09-2024))
System version: WINDOWS 10, Build: 19045
Screen resolution:2560x1440 (Primary screen); Fonts: 96; Color: 32 bits; monitors: 2

HYPIX CAMERA INTERFACE
ABS INFO: Face list (0 faces) imported from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
   UB - matrix:
      -0.000506   -0.002052   -0.000340   (  0.000002    0.000002    0.000001 )
       0.000797    0.000889   -0.001871   (  0.000002    0.000002    0.000001 )
       0.002308   -0.000786    0.000171   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 521 (total:521,skipped:0) (43.38%)
    unit cell:
      10.281(11) 10.935(11) 13.842(11)       
      75.52(8)   78.28(8)   86.47(9)   
      V = 1475(2) 
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 12:10:26 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 12:10:30 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 60 skipped due to low intensity
PEAK EXTRACT INFO: 28 skipped due to odd profile size
PEAK EXTRACT INFO: 521 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakextract_1"
PEAK EXTRACT INFO: 521 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakextract_1"
PEAK EXTRACT INFO: 521 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 12:10:44 2024
521 peak locations are merged to 514 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 514 unindexed peaks to the CrysAlis peak table (514 with profile info)

UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740645!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 217(sub) 277(all), aP(44, 0)    6.63    8.02   10.55 111.96 104.76  91.60 pr:    498.54, r:     498.54
Peak table: 500(sub) 514(all)
Best cell:   217 indexed, Niggli aP(44, 0):     6.63     8.02    10.55   111.96   104.76    91.60 prim:    498.54, red:     498.54
Peak table: 500(sub) 514(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   2 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTTSOLUTION  1:   3 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTTSOLUTION  1:   4 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTTSOLUTION  1:   5 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTTSOLUTION  1:   7 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   8 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTTSOLUTION  1:   9 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
UM TTTSOLUTION  1:  11 197(sub) 181(all), mI(39, 2)   12.97    7.90   19.70  89.90 105.99  89.20 pr:    969.73, r:    1939.47
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.97     7.90    19.70    89.90   105.99    89.20 prim:    969.73, red:    1939.47
Make subset: 0.00020
Make T-vectors: 0.13460
Make unit cell: 0.15642
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 208 obs out of 514 (total:514,skipped:0) (40.47%)
   UB - matrix:
      -0.000164    0.002398    0.000597   (  0.000002    0.000002    0.000001 )
       0.002692    0.000950    0.001492   (  0.000002    0.000002    0.000001 )
       0.002131    0.000610   -0.001326   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.955(10) 10.935(13)  13.048(15)       
      110.34(12)  90.12(10)  111.18(12)  
      V = 982(2) 
UB fit with 208 obs out of 514 (total:514,skipped:0) (40.47%)
   UB - matrix:
      -0.000166    0.002392    0.000593   (  0.000003    0.000003    0.000001 )
       0.002672    0.000975    0.001481   (  0.000005    0.000004    0.000002 )
       0.002129    0.000609   -0.001325   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.955(10) 10.935(13)  13.048(15)       
      110.34(12)  90.12(10)  111.18(12)  
      V = 982(2) 
UB fit with 219 obs out of 514 (total:514,skipped:0) (42.61%)
   UB - matrix:
      -0.000166    0.002391    0.000593   (  0.000003    0.000002    0.000001 )
       0.002669    0.000983    0.001474   (  0.000004    0.000003    0.000002 )
       0.002129    0.000613   -0.001325   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.970(8) 10.942(12)  13.082(13)       
      110.42(10) 89.88(8)   111.42(10)  
      V = 985(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 208 obs out of 514 (total:514,skipped:0) (40.47%)
   UB - matrix:
      -0.000166    0.002392    0.000593   (  0.000003    0.000003    0.000001 )
       0.002672    0.000975    0.001481   (  0.000005    0.000004    0.000002 )
       0.002129    0.000609   -0.001325   (  0.000004    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.955(10) 10.935(13)  13.048(15)       
      110.34(12)  90.12(10)  111.18(12)  
      V = 982(2) 
   No constraint
   UB - matrix:
      -0.000603    0.001367   -0.001196   (  0.000001    0.000003    0.000001 )
       0.000979   -0.002171   -0.000493   (  0.000002    0.000003    0.000001 )
      -0.001636   -0.001823   -0.000307   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000603    0.001367   -0.001196   (  0.000001    0.000003    0.000001 )
       0.000979   -0.002171   -0.000493   (  0.000002    0.000003    0.000001 )
      -0.001636   -0.001823   -0.000307   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 191 obs out of 514 (total:514,skipped:0) (37.16%)
    unit cell:
      13.071(13)   7.975(8) 19.661(17)       
      89.84(7)   106.18(8)  90.31(8)   
      V = 1968(3) 
    unit cell:
      13.093(11)   7.975(10) 19.66(2)       
      90.0       106.50(13)  90.0     
      V = 1968(4) 
um TTT end at 0.561172 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740647!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 214(sub) 231(all), aP(31, 0)    6.69    7.90   10.71  69.39  77.96  89.56 pr:    516.13, r:     516.13
UM TTTSOLUTION  2:   2 175(sub) 215(all), mP(33, 1)    6.67    7.93   18.71  90.89  93.38  90.23 pr:    988.47, r:     988.47
Peak table: 500(sub) 514(all)
Best cell:   214 indexed, Niggli aP(31, 0):     6.69     7.90    10.71    69.39    77.96    89.56 prim:    516.13, red:     516.13
UM TTTSOLUTION  1:   3 175(sub) 215(all), mP(33, 1)    6.67    7.93   18.71  90.89  93.38  90.23 pr:    988.47, r:     988.47
UM TTTSOLUTION  2:   4 169(sub) 194(all), aP(44, 0)   10.36   10.63   18.37  93.83  98.33  97.26 pr:   1977.47, r:    1977.47
Peak table: 500(sub) 514(all)
Best cell:   175 indexed, Niggli mP(33, 1):     6.67     7.93    18.71    90.89    93.38    90.23 prim:    988.47, red:     988.47
UM TTTSOLUTION  1:   5 175(sub) 215(all), mP(33, 1)    6.67    7.93   18.71  90.89  93.38  90.23 pr:    988.47, r:     988.47
UM TTTSOLUTION  2:   6 169(sub) 194(all), aP(44, 0)   10.36   10.63   18.37  93.83  98.33  97.26 pr:   1977.47, r:    1977.47
Peak table: 500(sub) 514(all)
Best cell:   175 indexed, Niggli mP(33, 1):     6.67     7.93    18.71    90.89    93.38    90.23 prim:    988.47, red:     988.47
Peak table: 500(sub) 514(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   7 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTTSOLUTION  1:   8 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTTSOLUTION  1:   9 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTTSOLUTION  1:  10 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTTSOLUTION  1:  12 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTTSOLUTION  1:  14 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
UM TTTSOLUTION  1:  16 197(sub) 190(all), mI(39, 2)   12.87    7.96   19.58  89.49 107.74  89.37 pr:    954.82, r:    1909.65
Peak table: 500(sub) 514(all)
Best cell:   197 indexed, Niggli mI(39, 2):    12.87     7.96    19.58    89.49   107.74    89.37 prim:    954.82, red:    1909.65
Make subset: 0.00019
Make T-vectors: 0.16562
Make unit cell: 0.18891
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 156 obs out of 514 (total:514,skipped:0) (30.35%)
   UB - matrix:
      -0.000161    0.002435    0.000580   (  0.000001    0.000003    0.000001 )
       0.002669    0.000948    0.001479   (  0.000002    0.000003    0.000001 )
       0.002121    0.000649   -0.001342   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.968(11) 10.878(17)  12.988(16)       
      109.71(15)  90.19(11)  111.33(15)  
      V = 977(2) 
UB fit with 156 obs out of 514 (total:514,skipped:0) (30.35%)
   UB - matrix:
      -0.000169    0.002395    0.000589   (  0.000003    0.000004    0.000001 )
       0.002671    0.000969    0.001478   (  0.000004    0.000005    0.000002 )
       0.002125    0.000629   -0.001331   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.968(11) 10.878(17)  12.988(16)       
      109.71(15)  90.19(11)  111.33(15)  
      V = 977(2) 
UB fit with 205 obs out of 514 (total:514,skipped:0) (39.88%)
   UB - matrix:
      -0.000167    0.002392    0.000592   (  0.000003    0.000002    0.000001 )
       0.002670    0.000984    0.001475   (  0.000004    0.000003    0.000002 )
       0.002128    0.000614   -0.001328   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.971(8) 10.930(12)  13.063(13)       
      110.35(10) 89.88(8)   111.43(10)  
      V = 983(2) 
UM TTT INFO: Smaller volume found! Before: 983.12 after: 491.56
UB fit with 263 obs out of 514 (total:514,skipped:0) (51.17%)
   UB - matrix:
      -0.001208    0.000167   -0.002392   (  0.000003    0.000002    0.000001 )
       0.001966   -0.002670   -0.000984   (  0.000004    0.000003    0.000002 )
      -0.003269   -0.002128   -0.000614   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.550(8)   7.972(11) 10.615(15)       
      112.16(13) 104.81(12)  90.29(11)  
      V = 493(1) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  16 256(sub) 263(all), mI(41, 2)    6.53    7.97   18.91  90.01  93.19  89.88 pr:    491.56, r:     983.12
Primitive unit cell refinement
UB fit with 263 obs out of 514 (total:514,skipped:0) (51.17%)
   UB - matrix:
      -0.001208    0.000167   -0.002392   (  0.000003    0.000002    0.000001 )
       0.001966   -0.002670   -0.000984   (  0.000004    0.000003    0.000002 )
      -0.003269   -0.002128   -0.000614   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.550(8)   7.972(11) 10.615(15)       
      112.16(13) 104.81(12)  90.29(11)  
      V = 493(1) 
   No constraint
   UB - matrix:
      -0.000013   -0.001364    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002177    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000013   -0.001364    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002177    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 225 obs out of 514 (total:514,skipped:0) (43.77%)
    unit cell:
       6.545(8)  7.973(9) 18.904(17)       
      90.05(9)  93.11(9)  89.79(10)  
      V = 985(2) 
    unit cell:
       6.551(3)  7.976(8) 18.872(17)       
      90.0      92.87(7)  90.0       
      V = 985(1) 
um TTT end at 0.684012 seconds
UB fit with 225 obs out of 514 (total:514,skipped:0) (43.77%)
   UB - matrix:
      -0.000014   -0.001364    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(8)  7.972(9) 18.898(17)       
      90.04(9)  93.10(9)  89.80(10)  
      V = 985(2) 
   No constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.972(9) 18.898(18)       
      90.04(9)  93.09(9)  89.80(10)  
      V = 985(2) 
    unit cell:
       6.550(3)  7.977(8) 18.868(17)       
      90.0      92.85(8)  90.0       
      V = 985(1) 
OTKP changes: 210 1 1 1 
Cycle   1 - Res:     0.083209, da=0.080854, sx=0.001992, sy=0.002527, h=0.012115, k=0.012395, l=0.008692, LM=0.000000
Cycle   2 - Res:     0.106939, da=0.105825, sx=0.001425, sy=0.001765, h=0.008361, k=0.010611, l=0.007036, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.106944, da=0.105829, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000100
Cycle   4 - Res:     0.106943, da=0.105828, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000010
Cycle   5 - Res:     0.106943, da=0.105828, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000001
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    386.940139       -0.559861     0.000520257  1
Det. Offset Y     192.500000    192.858312        0.358312     0.000520238  1
Det. Rot. X         3.900000      3.383309       -0.516691     0.000840473  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -64.598385    -64.501259       0.0971264     0.000783212  1
Cryst. Rot. Y     -50.442877    -49.960104        0.482773      0.00092107  1
Cryst. Rot. Z     -90.338564    -90.248982       0.0895826        0.000712  1
Rec. latt. a*       0.153000      0.152803    -0.000197305     1.22641e-06  1
Rec. latt. b*       0.125438      0.125596     0.000158051     1.48374e-06  1
Rec. latt. c*       0.052993      0.053027     3.35006e-05      6.1291e-07  1
Rec. latt. al*     89.966490     89.896821      -0.0696699     0.000941133  1
Rec. latt. be*     86.910333     86.997580       0.0872472     0.000802318  1
Rec. latt. ga*     90.199451     90.206622      0.00717044      0.00080552  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002468    0.002163    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002468    0.002163    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 222 obs out of 514 (total:514,skipped:0) (43.19%)
    unit cell:
       6.553(7)  7.963(8) 18.885(12)       
      90.13(7)  92.98(7)  89.75(8)   
      V = 984(1) 
    unit cell:
       6.5494(16)  7.974(4) 18.866(8)       
      90.0        92.69(4)  90.0      
      V = 984.2(7) 
   No constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002469    0.002162    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002469    0.002162    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 222 obs out of 514 (total:514,skipped:0) (43.19%)
    unit cell:
       6.553(7)  7.964(7) 18.886(12)       
      90.12(7)  92.98(7)  89.75(8)   
      V = 984(1) 
    unit cell:
       6.5495(16)  7.974(4) 18.867(8)       
      90.0        92.69(4)  90.0      
      V = 984.2(7) 
   No constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.972(9) 18.898(18)       
      90.04(9)  93.09(9)  89.80(10)  
      V = 985(2) 
    unit cell:
       6.550(3)  7.977(8) 18.868(17)       
      90.0      92.85(8)  90.0       
      V = 985(1) 
Cycle   1 - Res:     0.083209, da=0.080854, sx=0.001992, sy=0.002527, h=0.012115, k=0.012395, l=0.008692, LM=0.000000
Cycle   2 - Res:     0.106939, da=0.105825, sx=0.001425, sy=0.001765, h=0.008361, k=0.010611, l=0.007036, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.106944, da=0.105829, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000100
Cycle   4 - Res:     0.106943, da=0.105828, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000010
Cycle   5 - Res:     0.106943, da=0.105828, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000001
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    386.940139       -0.559861     0.000520257  1
Det. Offset Y     192.500000    192.858312        0.358312     0.000520238  1
Det. Rot. X         3.900000      3.383309       -0.516691     0.000840473  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -64.598385    -64.501259       0.0971264     0.000783212  1
Cryst. Rot. Y     -50.442877    -49.960104        0.482773      0.00092107  1
Cryst. Rot. Z     -90.338564    -90.248982       0.0895826        0.000712  1
Rec. latt. a*       0.153000      0.152803    -0.000197305     1.22641e-06  1
Rec. latt. b*       0.125438      0.125596     0.000158051     1.48374e-06  1
Rec. latt. c*       0.052993      0.053027     3.35006e-05      6.1291e-07  1
Rec. latt. al*     89.966490     89.896821      -0.0696699     0.000941133  1
Rec. latt. be*     86.910333     86.997580       0.0872472     0.000802318  1
Rec. latt. ga*     90.199451     90.206622      0.00717044      0.00080552  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002468    0.002163    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002468    0.002163    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 222 obs out of 514 (total:514,skipped:0) (43.19%)
    unit cell:
       6.553(7)  7.963(8) 18.885(12)       
      90.13(7)  92.98(7)  89.75(8)   
      V = 984(1) 
    unit cell:
       6.5494(16)  7.974(4) 18.866(8)       
      90.0        92.69(4)  90.0      
      V = 984.2(7) 
   No constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002469    0.002162    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002469    0.002162    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 222 obs out of 514 (total:514,skipped:0) (43.19%)
    unit cell:
       6.553(7)  7.964(7) 18.886(12)       
      90.12(7)  92.98(7)  89.75(8)   
      V = 984(1) 
    unit cell:
       6.5495(16)  7.974(4) 18.867(8)       
      90.0        92.69(4)  90.0      
      V = 984.2(7) 
   No constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.972(9) 18.898(18)       
      90.04(9)  93.09(9)  89.80(10)  
      V = 985(2) 
    unit cell:
       6.550(3)  7.977(8) 18.868(17)       
      90.0      92.85(8)  90.0       
      V = 985(1) 
Cycle   1 - Res:     0.083209, da=0.080854, sx=0.001992, sy=0.002527, h=0.012115, k=0.012395, l=0.008692, LM=0.000000
Cycle   2 - Res:     0.106939, da=0.105825, sx=0.001425, sy=0.001765, h=0.008361, k=0.010611, l=0.007036, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.106944, da=0.105829, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000100
Cycle   4 - Res:     0.106943, da=0.105828, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000010
Cycle   5 - Res:     0.106943, da=0.105828, sx=0.001425, sy=0.001765, h=0.008360, k=0.010618, l=0.007027, LM=0.000001
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    386.940139       -0.559861     0.000520257  1
Det. Offset Y     192.500000    192.858312        0.358312     0.000520238  1
Det. Rot. X         3.900000      3.383309       -0.516691     0.000840473  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -64.598385    -64.501259       0.0971264     0.000783212  1
Cryst. Rot. Y     -50.442877    -49.960104        0.482773      0.00092107  1
Cryst. Rot. Z     -90.338564    -90.248982       0.0895826        0.000712  1
Rec. latt. a*       0.153000      0.152803    -0.000197305     1.22641e-06  1
Rec. latt. b*       0.125438      0.125596     0.000158051     1.48374e-06  1
Rec. latt. c*       0.052993      0.053027     3.35006e-05      6.1291e-07  1
Rec. latt. al*     89.966490     89.896821      -0.0696699     0.000941133  1
Rec. latt. be*     86.910333     86.997580       0.0872472     0.000802318  1
Rec. latt. ga*     90.199451     90.206622      0.00717044      0.00080552  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002468    0.002163    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002468    0.002163    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 222 obs out of 514 (total:514,skipped:0) (43.19%)
    unit cell:
       6.553(7)  7.963(8) 18.885(12)       
      90.13(7)  92.98(7)  89.75(8)   
      V = 984(1) 
    unit cell:
       6.5494(16)  7.974(4) 18.866(8)       
      90.0        92.69(4)  90.0      
      V = 984.2(7) 
   No constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002469    0.002162    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000012   -0.001367    0.001196   (  0.000001    0.000002    0.000001 )
       0.002469    0.002162    0.000490   (  0.000003    0.000003    0.000001 )
      -0.002936    0.001841    0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 222 obs out of 514 (total:514,skipped:0) (43.19%)
    unit cell:
       6.553(7)  7.964(7) 18.886(12)       
      90.12(7)  92.98(7)  89.75(8)   
      V = 984(1) 
    unit cell:
       6.5495(16)  7.974(4) 18.867(8)       
      90.0        92.69(4)  90.0      
      V = 984.2(7) 
   No constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.972(9) 18.898(18)       
      90.04(9)  93.09(9)  89.80(10)  
      V = 985(2) 
    unit cell:
       6.550(3)  7.977(8) 18.868(17)       
      90.0      92.85(8)  90.0       
      V = 985(1) 
Cycle   1 - Res:     0.083209, da=0.080854, sx=0.001992, sy=0.002527, h=0.012115, k=0.012395, l=0.008692, LM=0.000000
Cycle   2 - Res:     0.082286, da=0.080601, sx=0.001470, sy=0.001910, h=0.008654, k=0.011498, l=0.007842, LM=0.000000
Cycle   3 - Res:     0.082300, da=0.080616, sx=0.001470, sy=0.001910, h=0.008654, k=0.011498, l=0.007842, LM=0.000000
Cycle   4 - Res:     0.082300, da=0.080616, sx=0.001470, sy=0.001910, h=0.008654, k=0.011498, l=0.007842, LM=0.000000
Cycle   5 - Res:     0.082300, da=0.080616, sx=0.001470, sy=0.001910, h=0.008654, k=0.011498, l=0.007842, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    386.940571       -0.559429     0.000399441  1
Det. Offset Y     192.500000    192.857514        0.357514     0.000399426  1
Det. Rot. X         3.900000      3.900000               0               0  0
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X     -64.598385    -64.601782     -0.00339627     0.000592516  1
Cryst. Rot. Y     -50.442877    -50.454390      -0.0115132     0.000343269  1
Cryst. Rot. Z     -90.338564    -90.342677     -0.00411212     0.000539177  1
Rec. latt. a*       0.153000      0.152975    -2.48387e-05     9.16513e-07  1
Rec. latt. b*       0.125438      0.125457     1.97043e-05      1.1263e-06  1
Rec. latt. c*       0.052993      0.052980    -1.37205e-05     4.66821e-07  1
Rec. latt. al*     89.966490     89.957215     -0.00927499     0.000718882  1
Rec. latt. be*     86.910333     86.946952       0.0366185     0.000613147  1
Rec. latt. ga*     90.199451     90.197807     -0.00164378     0.000618626  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.000015   -0.001364    0.001196   (  0.000002    0.000002    0.000001 )
       0.002445    0.002178    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002961    0.001820    0.000308   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000015   -0.001364    0.001196   (  0.000002    0.000002    0.000001 )
       0.002445    0.002178    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002961    0.001820    0.000308   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 224 obs out of 514 (total:514,skipped:0) (43.58%)
    unit cell:
       6.545(7)  7.970(8) 18.907(14)       
      90.04(7)  93.06(8)  89.80(8)   
      V = 985(2) 
    unit cell:
       6.5525(16)  7.972(4) 18.876(8)       
      90.0        92.78(4)  90.0      
      V = 984.9(7) 
   No constraint
   UB - matrix:
      -0.000015   -0.001364    0.001196   (  0.000002    0.000002    0.000001 )
       0.002445    0.002178    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002961    0.001820    0.000308   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000015   -0.001364    0.001196   (  0.000002    0.000002    0.000001 )
       0.002445    0.002178    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002961    0.001820    0.000308   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 224 obs out of 514 (total:514,skipped:0) (43.58%)
    unit cell:
       6.545(7)  7.970(8) 18.907(14)       
      90.04(7)  93.06(8)  89.80(8)   
      V = 985(2) 
    unit cell:
       6.5525(16)  7.972(4) 18.876(8)       
      90.0        92.78(4)  90.0      
      V = 984.9(7) 
   No constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.972(9) 18.898(18)       
      90.04(9)  93.09(9)  89.80(10)  
      V = 985(2) 
    unit cell:
       6.550(3)  7.977(8) 18.868(17)       
      90.0      92.85(8)  90.0       
      V = 985(1) 
UB fit with 225 obs out of 514 (total:514,skipped:0) (43.77%)
   UB - matrix:
      -0.000014   -0.001364    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(8)  7.972(9) 18.898(17)       
      90.04(9)  93.10(9)  89.80(10)  
      V = 985(2) 
   No constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000014   -0.001363    0.001196   (  0.000002    0.000003    0.000001 )
       0.002446    0.002178    0.000493   (  0.000003    0.000004    0.000002 )
      -0.002961    0.001820    0.000308   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.972(9) 18.898(18)       
      90.04(9)  93.09(9)  89.80(10)  
      V = 985(2) 
    unit cell:
       6.550(3)  7.977(8) 18.868(17)       
      90.0      92.85(8)  90.0       
      V = 985(1) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\bup\exp_7297_Thu-Sep-19-12-10-51-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
339 peak differences on 311 frames put into peak table
PT EWALDPRO COMMAND: um ttt
um ttt
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740660!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 190(sub) 225(all), mI(41, 2)    6.54    7.97   18.90  89.97  93.11  89.65 pr:    492.29, r:     984.58
UM TTTSOLUTION  2:   2 171(sub) 189(all), mC(39, 2)   19.66    7.97   13.06  90.20 106.29  89.90 pr:    981.73, r:    1963.47
UM TTTSOLUTION  3:   3 151(sub) 184(all), aP(44, 0)   10.91   13.86   17.19  90.64 101.83 104.48 pr:   2458.46, r:    2458.46
UM TTTSOLUTION  4:   4 175(sub) 179(all), aP(44, 0)   10.61   15.28   18.44  98.21  93.76  91.54 pr:   2951.71, r:    2951.71
UM TTTSOLUTION  5:   5 174(sub) 174(all), mI(27, 2)   18.89    7.96   19.61  90.25  93.15  90.10 pr:   1472.22, r:    2944.45
UM TTTSOLUTION  6:   6 155(sub) 170(all), aP(31, 0)   18.40   19.66   20.57  79.82  81.70  70.54 pr:   6879.72, r:    6879.72
UM TTTSOLUTION  7:   7 160(sub) 162(all), mI(17, 2)   18.90   23.86   19.62  90.19  93.12  90.12 pr:   4418.60, r:    8837.21
Peak table: 226(sub) 226(all)
Best cell:   190 indexed, Niggli mI(41, 2):     6.54     7.97    18.90    89.97    93.11    89.65 prim:    492.29, red:     984.58
UM TTTSOLUTION  1:   8 190(sub) 225(all), mI(41, 2)    6.54    7.97   18.90  89.97  93.11  89.65 pr:    492.29, r:     984.58
UM TTTSOLUTION  2:   9 171(sub) 189(all), mC(39, 2)   19.66    7.97   13.06  90.20 106.29  89.90 pr:    981.73, r:    1963.47
UM TTTSOLUTION  3:  10 154(sub) 184(all), aP(44, 0)   10.35   10.60   18.38  93.90  98.26  97.17 pr:   1972.28, r:    1972.28
UM TTTSOLUTION  4:  11 151(sub) 184(all), aP(44, 0)   10.91   13.86   17.19  90.64 101.83 104.48 pr:   2458.46, r:    2458.46
UM TTTSOLUTION  5:  12 175(sub) 179(all), aP(44, 0)   10.61   15.28   18.44  98.21  93.76  91.54 pr:   2951.71, r:    2951.71
UM TTTSOLUTION  6:  13 174(sub) 174(all), mI(27, 2)   18.89    7.96   19.61  90.25  93.15  90.10 pr:   1472.22, r:    2944.45
UM TTTSOLUTION  7:  14 155(sub) 170(all), aP(31, 0)   18.40   19.66   20.57  79.82  81.70  70.54 pr:   6879.72, r:    6879.72
Peak table: 226(sub) 226(all)
Best cell:   190 indexed, Niggli mI(41, 2):     6.54     7.97    18.90    89.97    93.11    89.65 prim:    492.29, red:     984.58
UM TTTSOLUTION  1:  15 190(sub) 225(all), mI(41, 2)    6.54    7.97   18.90  89.97  93.11  89.65 pr:    492.29, r:     984.58
UM TTTSOLUTION  2:  16 171(sub) 189(all), mC(39, 2)   19.66    7.97   13.06  90.20 106.29  89.90 pr:    981.73, r:    1963.47
UM TTTSOLUTION  3:  17 172(sub) 187(all), aP(44, 0)   10.28   10.61   18.41  93.60  98.36  97.29 pr:   1964.31, r:    1964.31
UM TTTSOLUTION  4:  18 151(sub) 184(all), aP(44, 0)   10.91   13.86   17.19  90.64 101.83 104.48 pr:   2458.46, r:    2458.46
UM TTTSOLUTION  5:  19 175(sub) 179(all), aP(44, 0)   10.61   15.28   18.44  98.21  93.76  91.54 pr:   2951.71, r:    2951.71
UM TTTSOLUTION  6:  20 174(sub) 174(all), mI(27, 2)   18.89    7.96   19.61  90.25  93.15  90.10 pr:   1472.22, r:    2944.45
UM TTTSOLUTION  7:  21 155(sub) 170(all), aP(31, 0)   18.40   19.66   20.57  79.82  81.70  70.54 pr:   6879.72, r:    6879.72
Peak table: 226(sub) 226(all)
Best cell:   190 indexed, Niggli mI(41, 2):     6.54     7.97    18.90    89.97    93.11    89.65 prim:    492.29, red:     984.58
UM TTTSOLUTION  1:  22 190(sub) 225(all), mI(41, 2)    6.54    7.97   18.90  89.97  93.11  89.65 pr:    492.29, r:     984.58
UM TTTSOLUTION  2:  23 171(sub) 189(all), mC(39, 2)   19.66    7.97   13.06  90.20 106.29  89.90 pr:    981.73, r:    1963.47
UM TTTSOLUTION  3:  24 172(sub) 187(all), aP(44, 0)   10.28   10.61   18.41  93.60  98.36  97.29 pr:   1964.31, r:    1964.31
UM TTTSOLUTION  4:  25 151(sub) 184(all), aP(44, 0)   10.91   13.86   17.19  90.64 101.83 104.48 pr:   2458.46, r:    2458.46
UM TTTSOLUTION  5:  26 175(sub) 179(all), aP(44, 0)   10.61   15.28   18.44  98.21  93.76  91.54 pr:   2951.71, r:    2951.71
UM TTTSOLUTION  6:  27 174(sub) 174(all), mI(27, 2)   18.89    7.96   19.61  90.25  93.15  90.10 pr:   1472.22, r:    2944.45
UM TTTSOLUTION  7:  28 155(sub) 170(all), aP(31, 0)   18.40   19.66   20.57  79.82  81.70  70.54 pr:   6879.72, r:    6879.72
Peak table: 226(sub) 226(all)
Best cell:   190 indexed, Niggli mI(41, 2):     6.54     7.97    18.90    89.97    93.11    89.65 prim:    492.29, red:     984.58
Make subset: 0.00000
Make T-vectors: 0.01130
Make unit cell: 0.07398
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
   UB - matrix:
      -0.001219    0.000166   -0.002397   (  0.000004    0.000004    0.000003 )
       0.001955   -0.002665   -0.000985   (  0.000006    0.000004    0.000004 )
      -0.003261   -0.002136   -0.000610   (  0.000009    0.000007    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.550(13)   7.964(14) 10.589(14)       
      111.91(14)  104.99(15)  90.31(15)  
      V = 492(1) 
   UB - matrix:
      -0.001224    0.000165   -0.002398   (  0.000004    0.000003    0.000003 )
       0.001957   -0.002665   -0.000985   (  0.000006    0.000004    0.000004 )
      -0.003257   -0.002139   -0.000608   (  0.000009    0.000007    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(13)   7.959(14) 10.584(14)       
      111.88(14)  105.01(15)  90.29(15)  
      V = 492(1) 
   UB - matrix:
      -0.001225    0.000165   -0.002399   (  0.000004    0.000003    0.000003 )
       0.001958   -0.002665   -0.000985   (  0.000006    0.000004    0.000004 )
      -0.003254   -0.002141   -0.000607   (  0.000009    0.000007    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(13)   7.954(14) 10.582(14)       
      111.87(14)  105.01(15)  90.29(15)  
      V = 491(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 262 obs out of 514 (total:514,skipped:0) (50.97%)
   UB - matrix:
      -0.001203    0.000157   -0.002393   (  0.000004    0.000004    0.000003 )
       0.001958   -0.002669   -0.000983   (  0.000005    0.000004    0.000004 )
      -0.003261   -0.002135   -0.000614   (  0.000005    0.000005    0.000004 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(8)   7.972(11) 10.612(15)       
      112.14(13) 104.84(12)  90.29(11)  
      V = 493(1) 
   No constraint
   UB - matrix:
       0.000013   -0.001362   -0.001197   (  0.000002    0.000003    0.000001 )
      -0.002445    0.002177   -0.000491   (  0.000004    0.000004    0.000002 )
       0.002961    0.001820   -0.000309   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000013   -0.001362   -0.001197   (  0.000002    0.000003    0.000001 )
      -0.002445    0.002177   -0.000491   (  0.000004    0.000004    0.000002 )
       0.002961    0.001820   -0.000309   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 514 (total:514,skipped:0) (43.97%)
    unit cell:
       6.546(8)  7.975(9) 18.893(18)       
      89.99(9)  93.05(9)  90.23(10)  
      V = 985(2) 
    unit cell:
       6.549(3)  7.975(9) 18.882(18)       
      90.0      92.81(8)  90.0       
      V = 985(2) 
um TTT end at 0.299795 seconds
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
OTKP changes: 211 1 1 1 
Original UB matrix
    0.000013    -0.001362    -0.001197
   -0.002445     0.002177    -0.000491
    0.002961     0.001820    -0.000309
B matrix from QR
    0.152990     0.000511     0.002822
    0.000000     0.125387    -0.000014
    0.000000     0.000000     0.052929
U matrix from found rotations
    0.003257    -0.432833    -0.901468
   -0.636765     0.694188    -0.335609
    0.771051     0.575116    -0.273352
Determinant of U = 1.000000
Direct lattice from QR:
a  =    6.545708  b  =    7.975282  c  =   18.893154
al =   89.985179  be =   93.052446  ga =   90.233906
Volume = 984.888219
Reciprocal lattice from QR:
a*  =    0.152990  b*  =    0.125388  c*  =    0.053004
al* =   90.002369  be* =   86.947589  ga* =   89.766552
Lattice singular:  0
Initial crystal orientation:
phix = -115.421689   phiy = 50.448364   phiz = 89.706984
Fitting the model with L.-M. par. = 0.000000
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Parameters (initial/current/refine):
Omega Offset        0.000000      0.000000  0
Kappa Offset        0.000000      0.000000  0
Phi Offset          0.000000      0.000000  0
Alpha Value        50.000000     50.000000  0
Beta Value          0.000000      0.000000  0
Theta Offset        0.000000      0.000000  0
Det. D. Scale     647.000000    647.000000  0
Det. Offset X     387.500000    387.500000  1
Det. Offset Y     192.500000    192.500000  1
Det. Rot. X         3.900000      3.900000  1
Det. Rot. Y         0.000000      0.000000  1
Det. Rot. Z         0.000000      0.000000  0
Det. Pixel D        1.000000      1.000000  0
Det. Pixel X        1.000000      1.000000  0
Det. Pixel Y        1.000000      1.000000  0
Det. Alpha         90.000000     90.000000  0
Det. Beta          90.000000     90.000000  0
Det. Gamma         90.000000     90.000000  0
Beam. Rot. Y        0.000000      0.000000  0
Beam. Rot. Z        0.000000      0.000000  0
Cryst. Rot. X    -115.421689   -115.421689  1
Cryst. Rot. Y      50.448364     50.448364  1
Cryst. Rot. Z      89.706984     89.706984  1
Rec. latt. a*       0.152990      0.152990  1
Rec. latt. b*       0.125388      0.125388  1
Rec. latt. c*       0.053004      0.053004  1
Rec. latt. al*     90.002369     90.000000  0
Rec. latt. be*     86.947589     86.947589  1
Rec. latt. ga*     89.766552     90.000000  0
Cryst. Dance X      0.000000      0.000000  1
Cryst. Dance Y      0.000000      0.000000  1
Cryst. Dance Z      0.000000      0.000000  0
Sums of observations squared:
Diff. angles (in rads) :            80.887419
Spot X coord. (in pels):      34560003.222723
Spot Y coord. (in pels):       9227092.487794
Observed h indices:               1548.000000
Observed k indices:               1548.000000
Observed l indices:               1548.000000
Cycle 1:
Used  198  out of  226  data points (28 skipped).
Residuals (wR form):
DA:        0.080010,    0.182430
SX:        0.002014,    0.052377
SY:        0.002629,    0.035337
H:         0.012424,    0.002163
K:         0.012873,    0.001938
L:         0.008714,    0.003214
Resid:     0.082514
GOFUW:     0.981939
Ewald:     0.035317     0.051231     0.036878
Det. Offset X     387.500000      8.622077    396.122077      0.171784
Det. Offset Y     192.500000   -136.894784     55.605216       2.52304
Det. Rot. X         3.900000     -0.491767      3.408233   0.000645886
Det. Rot. Y         0.000000      1.218023      1.218023     0.0223925
Cryst. Rot. X    -115.421689     -0.074374   -115.496063   0.000536151
Cryst. Rot. Y      50.448364     -0.535247     49.913116   0.000690654
Cryst. Rot. Z      89.706984     -0.012525     89.694459   0.000524613
Rec. latt. a*       0.152990     -0.000104      0.152886   9.32857e-07
Rec. latt. b*       0.125388      0.000253      0.125641   1.10375e-06
Rec. latt. c*       0.053004      0.000035      0.053039   4.55592e-07
Rec. latt. be*     86.947589      0.106882     87.054471   0.000595597
Cryst. Dance X      0.000000      0.013859      0.013859   8.94905e-05
Cryst. Dance Y      0.000000      0.020530      0.020530   0.000339564
Parameter Det. Offset Y  reset to 142.500000
L.-M. par. = 0.00010
Det. Offset X     387.500000     -0.701696    386.798304    0.00347657
Det. Offset Y     192.500000      0.131440    192.631440     0.0283466
Det. Rot. X         3.900000     -0.491360      3.408640   0.000645399
Det. Rot. Y         0.000000      0.001890      0.001890   0.000251575
Cryst. Rot. X    -115.421689     -0.073890   -115.495578   0.000535978
Cryst. Rot. Y      50.448364     -0.534868     49.913496    0.00069013
Cryst. Rot. Z      89.706984     -0.013003     89.693981   0.000524435
Rec. latt. a*       0.152990     -0.000101      0.152889   9.31007e-07
Rec. latt. b*       0.125388      0.000258      0.125647   1.09852e-06
Rec. latt. c*       0.053004      0.000036      0.053040   4.54881e-07
Rec. latt. be*     86.947589      0.107877     87.055466   0.000595226
Cryst. Dance X      0.000000      0.013423      0.013423   8.91209e-05
Cryst. Dance Y      0.000000      0.018139      0.018139   0.000336081
Cycle 2:
Used  198  out of  226  data points (28 skipped).
Residuals (wR form):
DA:        0.105635,    0.240858
SX:        0.001541,    0.040083
SY:        0.001811,    0.024336
H:         0.008771,    0.001527
K:         0.011330,    0.001706
L:         0.006926,    0.002554
Resid:     0.106853
GOFUW:     0.730988
Ewald:     0.030647     0.039908     0.024600
Det. Offset X     386.798304      0.007100    386.805404    0.00786185
Det. Offset Y     192.631440     -0.166880    192.464560      0.116074
Det. Rot. X         3.408640     -0.000862      3.407778   0.000835491
Det. Rot. Y         0.001890      0.001531      0.003421    0.00102961
Cryst. Rot. X    -115.495578      0.000003   -115.495575   0.000687003
Cryst. Rot. Y      49.913496     -0.001260     49.912236   0.000894408
Cryst. Rot. Z      89.693981     -0.000124     89.693857   0.000671901
Rec. latt. a*       0.152889     -0.000001      0.152888   1.20575e-06
Rec. latt. b*       0.125647      0.000004      0.125651   1.42266e-06
Rec. latt. c*       0.053040     -0.000003      0.053037   5.88678e-07
Rec. latt. be*     87.055466     -0.001876     87.053590   0.000769989
Cryst. Dance X      0.013423      0.000068      0.013491   0.000115545
Cryst. Dance Y      0.018139      0.000501      0.018640   0.000437211
L.-M. par. = 0.00010
Cycle 3:
Used  198  out of  226  data points (28 skipped).
Residuals (wR form):
DA:        0.105753,    0.241127
SX:        0.001541,    0.040090
SY:        0.001810,    0.024325
H:         0.008769,    0.001527
K:         0.011332,    0.001706
L:         0.006925,    0.002554
Resid:     0.106970
GOFUW:     0.730990
Ewald:     0.030644     0.039915     0.024589
Det. Offset X     386.805404      0.001009    386.806413    0.00434135
Det. Offset Y     192.464560     -0.017059    192.447501     0.0367681
Det. Rot. X         3.407778     -0.000008      3.407771   0.000835869
Det. Rot. Y         0.003421      0.000151      0.003572    0.00032614
Cryst. Rot. X    -115.495575      0.000002   -115.495573   0.000687574
Cryst. Rot. Y      49.912236     -0.000010     49.912227   0.000894816
Cryst. Rot. Z      89.693857      0.000000     89.693857   0.000672458
Rec. latt. a*       0.152888     -0.000000      0.152888   1.20695e-06
Rec. latt. b*       0.125651      0.000000      0.125651   1.42407e-06
Rec. latt. c*       0.053037      0.000000      0.053037   5.89277e-07
Rec. latt. be*     87.053590      0.000001     87.053591   0.000770772
Cryst. Dance X      0.013491      0.000000      0.013491   0.000115535
Cryst. Dance Y      0.018640      0.000001      0.018640   0.000435682
Cycle 4:
Used  198  out of  226  data points (28 skipped).
Residuals (wR form):
DA:        0.105752,    0.241125
SX:        0.001541,    0.040090
SY:        0.001810,    0.024325
H:         0.008769,    0.001527
K:         0.011332,    0.001706
L:         0.006925,    0.002554
Resid:     0.106969
GOFUW:     0.730989
Ewald:     0.030644     0.039915     0.024589
Det. Offset X     386.806413      0.010134    386.816547    0.00786884
Det. Offset Y     192.447501     -0.170471    192.277029        0.1162
Det. Rot. X         3.407771      0.000000      3.407771   0.000836397
Det. Rot. Y         0.003572      0.001512      0.005085    0.00103073
Cryst. Rot. X    -115.495573     -0.000000   -115.495573   0.000687735
Cryst. Rot. Y      49.912227      0.000000     49.912227   0.000895377
Cryst. Rot. Z      89.693857      0.000000     89.693857   0.000672617
Rec. latt. a*       0.152888     -0.000000      0.152888   1.20705e-06
Rec. latt. b*       0.125651     -0.000000      0.125651   1.42419e-06
Rec. latt. c*       0.053037     -0.000000      0.053037   5.89317e-07
Rec. latt. be*     87.053591     -0.000001     87.053589   0.000770861
Cryst. Dance X      0.013491      0.000000      0.013491    0.00011567
Cryst. Dance Y      0.018640      0.000002      0.018643   0.000437685
Cycle 5:
Used  198  out of  226  data points (28 skipped).
Residuals (wR form):
DA:        0.105752,    0.241125
SX:        0.001541,    0.040090
SY:        0.001810,    0.024325
H:         0.008769,    0.001527
K:         0.011332,    0.001706
L:         0.006925,    0.002554
Resid:     0.106969
GOFUW:     0.730988
Ewald:     0.030644     0.039915     0.024588
Det. Offset X     386.816547      0.100637    386.917184      0.022047
Det. Offset Y     192.277029     -1.692842    190.584188      0.365396
Det. Rot. X         3.407771      0.000004      3.407775    0.00083645
Det. Rot. Y         0.005085      0.015016      0.020101    0.00324119
Cryst. Rot. X    -115.495573     -0.000004   -115.495577   0.000687752
Cryst. Rot. Y      49.912227      0.000005     49.912232   0.000895434
Cryst. Rot. Z      89.693857      0.000004     89.693862   0.000672634
Rec. latt. a*       0.152888     -0.000000      0.152888    1.2071e-06
Rec. latt. b*       0.125651     -0.000000      0.125651   1.42429e-06
Rec. latt. c*       0.053037     -0.000000      0.053037   5.89332e-07
Rec. latt. be*     87.053589     -0.000014     87.053576   0.000770876
Cryst. Dance X      0.013491      0.000004      0.013496   0.000115688
Cryst. Dance Y      0.018643      0.000023      0.018666   0.000437913
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    386.917184       -0.582816        0.022047  1
Det. Offset Y     192.500000    190.584188        -1.91581        0.365396  1
Det. Rot. X         3.900000      3.407775       -0.492225      0.00083645  1
Det. Rot. Y         0.000000      0.020101       0.0201007      0.00324119  1
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X    -115.421689   -115.495577      -0.0738884     0.000687752  1
Cryst. Rot. Y      50.448364     49.912232       -0.536132     0.000895434  1
Cryst. Rot. Z      89.706984     89.693862      -0.0131225     0.000672634  1
Rec. latt. a*       0.152990      0.152888    -0.000101906      1.2071e-06  1
Rec. latt. b*       0.125388      0.125651     0.000262231     1.42429e-06  1
Rec. latt. c*       0.053004      0.053037      3.2976e-05     5.89332e-07  1
Rec. latt. al*     90.002369     90.000000     -0.00236928               0  0
Rec. latt. be*     86.947589     87.053576        0.105987     0.000770876  1
Rec. latt. ga*     89.766552     90.000000        0.233448               0  0
Cryst. Dance X      0.000000      0.013496       0.0134958     0.000115688  1
Cryst. Dance Y      0.000000      0.018666        0.018666     0.000437913  1
Cryst. Dance Z      0.000000      0.000000               0               0  0
Correlation matrix:
Det. Offset X   1.00 
Det. Offset Y  -0.99  1.00 
Det. Rot. X     0.00 -0.00  1.00 
Det. Rot. Y     0.99 -1.00  0.00  1.00 
Cryst. Rot. X   0.00  0.00  0.28 -0.00  1.00 
Cryst. Rot. Y   0.00 -0.00  0.90  0.00  0.23  1.00 
Cryst. Rot. Z  -0.00 -0.00 -0.18  0.00 -0.72 -0.23  1.00 
Rec. latt. a*  -0.01  0.01  0.23 -0.01  0.02  0.25 -0.00  1.00 
Rec. latt. b*  -0.01  0.01 -0.18 -0.01  0.16 -0.23  0.03 -0.06  1.00 
Rec. latt. c*  -0.00  0.01 -0.17 -0.01 -0.11 -0.08 -0.16 -0.04 -0.06  1.00 
Rec. latt. be* -0.00  0.00 -0.12 -0.00  0.22  0.09 -0.44  0.13 -0.04  0.18  1.00 
Cryst. Dance X -0.08 -0.01 -0.01  0.01 -0.03 -0.01  0.03  0.00  0.01  0.02 -0.04  1.00 
Cryst. Dance Y -0.16 -0.01 -0.00  0.01 -0.03 -0.00  0.03 -0.01  0.02 -0.00 -0.02  0.48  1.00 
                 D     D     D     D     C     C     C     R     R     R     R     C     C
                 e     e     e     e     r     r     r     e     e     e     e     r     r
                 t     t     t     t     y     y     y     c     c     c     c     y     y
                 .     .     .     .     s     s     s     .     .     .     .     s     s
                                         t     t     t                             t     t
                 O     O     R     R     .     .     .     l     l     l     l     .     .
                 f     f     o     o                       a     a     a     a            
                 f     f     t     t     R     R     R     t     t     t     t     D     D
                 s     s     .     .     o     o     o     t     t     t     t     a     a
                 e     e                 t     t     t     .     .     .     .     n     n
                 t     t     X     Y     .     .     .                             c     c
                                                           a     b     c     b     e     e
                 X     Y                 X     Y     Z     *     *     *     e            
                                                                             *     X     Y
Fitting the model with L.-M. par. = 0.000000
Weighting scheme: wgtDA = 1.000000  wgtSP = 1.000000  wgtHKL = 1.000000   wgtEwald = -1.000000
Normalization scheme: wgtNorm = 1
Used  198  out of  226  data points.
Residuals (wR form):
DA:        0.105752,    0.241125
SX:        0.001541,    0.040090
SY:        0.001810,    0.024325
H:         0.008769,    0.001527
K:         0.011332,    0.001706
L:         0.006925,    0.002554
Resid:     0.106969
GOFUW:     0.730988
Ewald:     0.030644     0.039915     0.024588
Final crystal orientation:
phix = -115.495577   phiy = 49.912232   phiz = 89.693862
Final direct lattice:
a  =    6.549382  b  =    7.958572  c  =   18.879576

al =   90.000000  be =   92.946424  ga =   90.000000
Final reciprocal lattice:
a*  =    0.152888  b*  =    0.125651  c*  =    0.053037

al* =   90.000000  be* =   87.053576  ga* =   90.000000
Final lambda0 UB matrix:
    0.000013    -0.001369    -0.001197
   -0.002471     0.002171    -0.000488
    0.002936     0.001833    -0.000316
Final U matrix:
    0.003441    -0.434125    -0.900846
   -0.643951     0.688247    -0.334131
    0.765059     0.581251    -0.277187
Final lambda0 B matrix:
    0.003837    -0.000000     0.000068
    0.000000     0.003154    -0.000000
    0.000000     0.000000     0.001329
N# of calculated rec vectors: 226
Refined direct lattice:
a  =    6.552012  b  =    7.963405  c  =   18.887642
al =   89.904023  be =   92.996196  ga =   90.202792
Volume = 984.133392
Refined reciprocal lattice:
a*  =    0.152835  b*  =    0.125575  c*  =    0.053017
al* =   90.085494  be* =   87.004121  ga* =   89.801953
   No constraint
   UB - matrix:
       0.000012   -0.001367   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002467    0.002163   -0.000490   (  0.000003    0.000003    0.000001 )
       0.002937    0.001840   -0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000012   -0.001367   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002467    0.002163   -0.000490   (  0.000003    0.000003    0.000001 )
       0.002937    0.001840   -0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 223 obs out of 514 (total:514,skipped:0) (43.39%)
    unit cell:
       6.553(7)  7.963(8) 18.886(12)       
      89.87(7)  92.98(7)  90.24(8)   
      V = 984(1) 
    unit cell:
       6.5493(16)  7.974(4) 18.866(8)       
      90.0        92.70(4)  90.0      
      V = 984.2(7) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_cracker.par written
 
Instrument model: dd: 647.00, x0: 386.92, y0: 190.58, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\bup\exp_7297_Thu-Sep-19-12-11-17-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
339 peak differences on 311 frames put into peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_cracker.par written
 
Instrument model: dd: 647.00, x0: 386.92, y0: 190.58, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\bup\exp_7297_Thu-Sep-19-12-11-30-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12932.0, Ph:7958.0, V:5202.0;  
MEMORY INFO: Process info - Handles: 1195, Memory: PF:378.6,peak PF: 501.8, WS: 309.3, peak WS: 432.4
MEMORY INFO: RED G:5.2,H:0.5 (#1000),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\csdsearches_Rigaku\*.*)
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.rrpprofinfo)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.ppc2)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.pcorr)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.tab)
DELETE INFO: Deleting inc files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.inc)
DC HKLREDUCTIONLIST INFO: List cleared
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 12:11:54 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Data reduction with user settings (from the wizard)
   UB - matrix:
       0.000012   -0.001367   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002467    0.002163   -0.000490   (  0.000003    0.000003    0.000001 )
       0.002937    0.001840   -0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(7)  7.963(8) 18.886(12)       
      89.87(7)  92.98(7)  90.24(8)   
      V = 984(1) 
    unit cell:
       6.5493(16)  7.974(4) 18.866(8)       
      90.0        92.70(4)  90.0      
      V = 984.2(7) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_bg.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_lattice.dat)
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DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_edgeskip.txt)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscalerescorr.dat)
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DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.eqv)
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DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4p)
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DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:11:54 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.000012   -0.001367   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002467    0.002163   -0.000490   (  0.000003    0.000003    0.000001 )
       0.002937    0.001840   -0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(7)  7.963(8) 18.886(12)       
      89.87(7)  92.98(7)  90.24(8)   
      V = 984(1) 
    unit cell:
       6.5493(16)  7.974(4) 18.866(8)       
      90.0        92.70(4)  90.0      
      V = 984.2(7) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2552 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
44 of 284 peaks identified as outliers and rejected
240 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
240 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
240 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.38- 2.80  |        24    |    0.041 ( 0.007)   |    0.040 ( 0.008)   |    1.025 ( 0.227)   |
  2.77- 2.27  |        24    |    0.038 ( 0.005)   |    0.041 ( 0.012)   |    0.859 ( 0.271)   |
  2.27- 1.96  |        24    |    0.041 ( 0.009)   |    0.039 ( 0.007)   |    0.745 ( 0.257)   |
  1.96- 1.84  |        24    |    0.038 ( 0.005)   |    0.037 ( 0.008)   |    0.714 ( 0.196)   |
  1.83- 1.60  |        24    |    0.040 ( 0.010)   |    0.039 ( 0.008)   |    0.704 ( 0.273)   |
  1.59- 1.40  |        24    |    0.045 ( 0.013)   |    0.042 ( 0.015)   |    0.640 ( 0.192)   |
  1.40- 1.28  |        24    |    0.044 ( 0.016)   |    0.043 ( 0.011)   |    0.587 ( 0.221)   |
  1.27- 1.13  |        24    |    0.043 ( 0.013)   |    0.040 ( 0.009)   |    0.747 ( 0.267)   |
  1.13- 1.02  |        24    |    0.042 ( 0.015)   |    0.041 ( 0.012)   |    0.623 ( 0.228)   |
  1.01- 0.85  |        24    |    0.044 ( 0.014)   |    0.043 ( 0.014)   |    0.621 ( 0.288)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.38- 0.85  |       240    |    0.042 ( 0.012)   |    0.041 ( 0.011)   |    0.727 ( 0.275)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
UB fit with 229 obs out of 240 (total:240,skipped:0) (95.42%)
   UB - matrix:
       0.000011   -0.001368   -0.001196   (  0.000001    0.000001    0.000000 )
      -0.002467    0.002161   -0.000490   (  0.000001    0.000002    0.000001 )
       0.002935    0.001840   -0.000315   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(3)  7.966(4) 18.891(6)       
      89.93(3)  93.05(4)  90.27(4)  
      V = 985.3(7) 
OTKP changes: 229 1 1 1 
OTKP changes: 229 1 1 1 
OTKP changes: 229 1 1 1 
OTKP changes: 229 1 1 1 
   No constraint
   UB - matrix:
       0.000011   -0.001368   -0.001196   (  0.000001    0.000001    0.000000 )
      -0.002467    0.002161   -0.000490   (  0.000001    0.000002    0.000001 )
       0.002935    0.001840   -0.000315   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000011   -0.001368   -0.001196   (  0.000001    0.000001    0.000000 )
      -0.002467    0.002161   -0.000490   (  0.000001    0.000002    0.000001 )
       0.002935    0.001840   -0.000315   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 229 obs out of 240 (total:240,skipped:0) (95.42%)
    unit cell:
       6.557(3)  7.966(4) 18.891(6)       
      89.93(3)  93.05(4)  90.26(4)  
      V = 985.3(7) 
    unit cell:
       6.560(3)  7.970(7) 18.870(16)       
      90.0      92.91(6)  90.0       
      V = 985(1) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2555 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 229 obs out of 240 (total:240,skipped:0) (95.42%)
    unit cell:
       6.557(3)  7.966(4) 18.891(6)       
      89.93(3)  93.05(4)  90.26(4)  
      V = 985.3(7) 
    unit cell:
       6.560(3)  7.970(7) 18.870(16)       
      90.0      92.91(6)  90.0       
      V = 985(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 229 obs out of 240 (total:240,skipped:0) (95.42%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
39 of 288 peaks identified as outliers and rejected
249 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
249 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
249 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.36- 2.76  |        25    |    0.042 ( 0.008)   |    0.040 ( 0.009)   |    1.061 ( 0.264)   |
  2.65- 2.32  |        25    |    0.040 ( 0.005)   |    0.043 ( 0.012)   |    0.890 ( 0.217)   |
  2.27- 1.97  |        25    |    0.041 ( 0.010)   |    0.039 ( 0.008)   |    0.735 ( 0.247)   |
  1.96- 1.84  |        25    |    0.037 ( 0.006)   |    0.039 ( 0.014)   |    0.731 ( 0.205)   |
  1.83- 1.61  |        25    |    0.041 ( 0.012)   |    0.038 ( 0.007)   |    0.683 ( 0.273)   |
  1.60- 1.40  |        25    |    0.044 ( 0.014)   |    0.037 ( 0.012)   |    0.649 ( 0.176)   |
  1.40- 1.27  |        25    |    0.043 ( 0.015)   |    0.042 ( 0.011)   |    0.588 ( 0.215)   |
  1.27- 1.13  |        25    |    0.042 ( 0.013)   |    0.039 ( 0.009)   |    0.734 ( 0.329)   |
  1.13- 1.01  |        25    |    0.044 ( 0.013)   |    0.043 ( 0.011)   |    0.582 ( 0.248)   |
  1.01- 0.85  |        24    |    0.041 ( 0.011)   |    0.039 ( 0.013)   |    0.581 ( 0.274)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.36- 0.85  |       249    |    0.042 ( 0.011)   |    0.040 ( 0.011)   |    0.724 ( 0.287)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.5  |        25    |    0.042 ( 0.008)   |    0.040 ( 0.009)   |    1.061 ( 0.264)   |
  0.5- 0.6  |        25    |    0.039 ( 0.005)   |    0.042 ( 0.012)   |    0.900 ( 0.203)   |
  0.6- 0.7  |        25    |    0.042 ( 0.009)   |    0.040 ( 0.009)   |    0.726 ( 0.254)   |
  0.7- 0.8  |        25    |    0.037 ( 0.005)   |    0.038 ( 0.013)   |    0.737 ( 0.187)   |
  0.8- 0.9  |        25    |    0.040 ( 0.010)   |    0.038 ( 0.007)   |    0.673 ( 0.282)   |
  0.9- 1.0  |        25    |    0.043 ( 0.014)   |    0.037 ( 0.012)   |    0.644 ( 0.179)   |
  1.0- 1.1  |        25    |    0.045 ( 0.016)   |    0.041 ( 0.011)   |    0.596 ( 0.212)   |
  1.1- 1.3  |        25    |    0.042 ( 0.013)   |    0.039 ( 0.009)   |    0.730 ( 0.331)   |
  1.3- 1.4  |        25    |    0.043 ( 0.014)   |    0.042 ( 0.011)   |    0.577 ( 0.254)   |
  1.4- 1.7  |        24    |    0.042 ( 0.011)   |    0.040 ( 0.013)   |    0.587 ( 0.270)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.7  |       249    |    0.042 ( 0.011)   |    0.040 ( 0.011)   |    0.724 ( 0.287)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0590 b=0.94
 e2 dimension: a=0.0096 b=0.99
 e3 dimension: a=-0.4746 b=1.44

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       732 lp-corr:         6
Maximum peak integral for reflections I/sig<=    100 - raw:     21186 lp-corr:        69
Maximum peak integral for reflections I/sig<=  10000 - raw:     31923 lp-corr:        87
PROFFITPEAK - Finished at Thu Sep 19 12:11:58 2024
PROFFITMAIN - Started at Thu Sep 19 12:11:58 2024
OTKP changes: 236 1 1 1 
   No constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000001    0.000000 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000001    0.000000 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 235 obs out of 249 (total:249,skipped:0) (94.38%)
    unit cell:
       6.557(3)  7.966(4) 18.892(7)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2614 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 235 obs out of 249 (total:249,skipped:0) (94.38%)
    unit cell:
       6.557(3)  7.966(4) 18.892(7)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 235 obs out of 249 (total:249,skipped:0) (94.38%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003834    0.000018    0.000071   (  0.000001    0.000002    0.000001 )
      -0.000000    0.003151   -0.000002   (  0.000001    0.000002    0.000001 )
       0.000000   -0.000000    0.001329   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834    0.000018    0.000071   (  0.000001    0.000002    0.000001 )
      -0.000000    0.003151   -0.000002   (  0.000001    0.000002    0.000001 )
       0.000000   -0.000000    0.001329   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 235 obs out of 249 (total:249,skipped:0) (94.38%)
    unit cell:
       6.557(2)  7.966(4) 18.892(6)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 29 reflections under beam stop or inside a detector rejection region
 53 reflections due to failed background evaluation

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003834    0.000018    0.000071   (  0.000001    0.000002    0.000001 )
      -0.000000    0.003151   -0.000002   (  0.000001    0.000002    0.000001 )
       0.000000   -0.000000    0.001329   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834    0.000018    0.000071   (  0.000001    0.000002    0.000001 )
      -0.000000    0.003151   -0.000002   (  0.000001    0.000002    0.000001 )
       0.000000   -0.000000    0.001329   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 235 obs out of 249 (total:249,skipped:0) (94.38%)
    unit cell:
       6.557(2)  7.966(4) 18.892(6)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Discarded reflections:
 29 reflections under beam stop or inside a detector rejection region
 53 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_1.rrpprof
2283 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:12:01 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1081.0000 max=32450.0000
PROFFIT INFO: signal sum lp corr: min=-2.1466 max=85.0682
PROFFIT INFO: background sum: min=122.0000 max=71799.0000
PROFFIT INFO: background sum sig2: min=108.0000 max=70883.0000
PROFFIT INFO: num of signal pixels: min=38 max=353
PROFFIT INFO: Inet: min=-1602.7241 max=85068.2344
PROFFIT INFO: sig(Inet): min=66.4417 max=1375.6449
PROFFIT INFO: Inet/sig(Inet): min=-2.71 max=134.55
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      505    1041    1424    1687    1817    2032    2160    2241    2272    2278    2279
Percent     22.2    45.7    62.5    74.0    79.7    89.2    94.8    98.3    99.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2283    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2283    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     85068-      4887           227         14360.59          21.60     100.00
      4877-      2042           227          3099.94           5.63      97.36
      2037-      1275           227          1610.69           3.29      49.78
      1269-       839           227          1035.57           2.27       9.69
       838-       569           227           694.72           1.63       2.20
       566-       339           227           450.35           1.13       1.76
       338-       149           227           240.16           0.57       0.00
       148-       -52           227            58.56           0.15       0.00
       -52-      -303           227          -165.62          -0.41       0.00
      -303-     -1603           236          -566.41          -1.26       0.00
------------------------------------------------------------------------------------
     85068-     -1603          2279          2071.40           3.44      25.98
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.70           227         10276.49          15.99       74.45
      1.70-      1.38           227          2443.72           4.34       43.17
      1.38-      1.21           227          2673.71           3.91       33.04
      1.21-      1.09           227          2201.75           3.34       33.92
      1.09-      1.01           227           979.56           1.92       26.43
      1.01-      0.95           227           735.05           1.66       12.78
      0.95-      0.91           227           472.33           1.08       11.45
      0.91-      0.87           227           458.19           1.07       12.33
      0.87-      0.84           227           250.33           0.59        7.05
      0.84-      0.80           236           293.32           0.62        5.93
------------------------------------------------------------------------------------
      7.34-      0.80          2279          2071.40           3.44       25.98
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscale.dat
Started at Thu Sep 19 12:12:01 2024
Sorting 2279 observations
102 unique observations with >     7.00 F2/sig(F2)
2279 observations in 1 runs
Run #  start #  end #  total #
    1       1     418     418
Total number of frames 418
Maximum number of 102 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2279 observations in 1 runs
Run #  start #  end #  total #
    1       0      83      84
Total number of frames 84
283 observations >     7.00 F2/sig(F2)
283 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 283 removed 36 = 247, unique = 98)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
247 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #58 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
98 unique data precomputed (should be 98)
98 unique data with 247 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 247 removed 0 = 247, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 247 observations
RMS deviation of equivalent data = 0.16000
Rint = 0.10359
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09565,  wR=   0.13558
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09435,  wR=   0.12494,  Acormin=0.594,  Acormax=1.004, Acor_av=0.861
 F test:    Probability=0.000, F=     0.993
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09449,  wR=   0.12099,  Acormin=0.649,  Acormax=1.016, Acor_av=0.866
 F test:    Probability=0.000, F=     0.969
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08814,  wR=   0.11503,  Acormin=0.275,  Acormax=1.065, Acor_av=0.872
 F test:    Probability=0.647, F=     1.066
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08342,  wR=   0.10593,  Acormin=0.530,  Acormax=1.187, Acor_av=0.891
 F test:    Probability=0.812, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08245,  wR=   0.10196,  Acormin=0.540,  Acormax=1.124, Acor_av=0.898
 F test:    Probability=0.755, F=     1.127
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22574
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #74 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 83 pars with 3486 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.16000
Using Levenberg-Marquardt:    0.00010
New wR=   0.10670
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08674
Rint for all data:        0.22574 with corrections    0.21609
0 observations identified as outliers and rejected
Cycle 2
wR=   0.10670
Using Levenberg-Marquardt:    0.00001
New wR=   0.09952
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08288
Rint for all data:        0.22574 with corrections    0.21385
0 observations identified as outliers and rejected
Cycle 3
wR=   0.09952
Using Levenberg-Marquardt:    0.00000
New wR=   0.09806
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08163
Rint for all data:        0.22574 with corrections    0.21311
0 observations identified as outliers and rejected
Cycle 4
wR=   0.09806
Using Levenberg-Marquardt:    0.00000
New wR=   0.09708
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08030
Rint for all data:        0.22574 with corrections    0.21213
0 observations identified as outliers and rejected
Cycle 5
wR=   0.09708
Using Levenberg-Marquardt:    0.00000
New wR=   0.09655
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.07971
Rint for all data:        0.22574 with corrections    0.21176
0 observations identified as outliers and rejected
Final wR=   0.09655
Final frame scales: Min=  1.0000 Max=  1.5979
Final absorption correction factors: Amin=  0.7171 Amax=  1.1850
PROFFIT INFO: Inet (after scale3 abspack): min=-1608.9480 max=72451.4375
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=65.7038 max=1248.0889

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/419
2279 reflections read from tmp file
29 reflections are rejected (6 as outliers, 23 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    615     28    234

Initial Chi^2=   1.49393
Cycle 1, Chi^2=   0.97909
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.13834*<F2>)^2
Cycle 2, Chi^2=   0.99796
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.14344*<F2>)^2
Cycle 3, Chi^2=   0.99925
Current error model SIG(F2)^2 =   1.39*(I_RAW + I_BACK)+(0.14688*<F2>)^2
Cycle 4, Chi^2=   0.99965
Current error model SIG(F2)^2 =   1.38*(I_RAW + I_BACK)+(0.14873*<F2>)^2
Cycle 5, Chi^2=   0.99982
Current error model SIG(F2)^2 =   1.38*(I_RAW + I_BACK)+(0.14970*<F2>)^2
Cycle 6, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.15022*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.15022*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     72451-      4978           227         13876.81           6.00     100.00
      4869-      1992           227          3084.55           3.88      79.74
      1988-      1236           227          1573.84           2.52      20.26
      1235-       814           227          1015.63           1.86       5.29
       814-       561           227           680.75           1.41       3.08
       561-       341           227           447.51           0.89       0.00
       340-       147           227           241.13           0.50       0.00
       147-       -49           227            57.62           0.13       0.00
       -49-      -284           227          -160.45          -0.34       0.00
      -284-     -1609           236          -564.42          -0.97       0.00
------------------------------------------------------------------------------------
     72451-     -1609          2279          2015.07           1.58      20.75
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.70           227         10255.39           4.26       70.04
      1.70-      1.38           227          2454.26           2.42       35.24
      1.38-      1.21           227          2416.65           1.98       25.11
      1.21-      1.09           227          2004.93           1.94       27.75
      1.09-      1.01           227           961.30           1.40       16.30
      1.01-      0.95           227           719.30           1.09        9.69
      0.95-      0.91           227           461.95           0.87        7.93
      0.91-      0.87           227           443.40           0.85        7.49
      0.87-      0.84           227           230.94           0.48        5.73
      0.84-      0.80           236           271.73           0.52        2.97
------------------------------------------------------------------------------------
      7.34-      0.80          2279          2015.07           1.58       20.75
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.70           227         10255.39           4.26       70.04
      7.34-      1.38           454          6354.82           3.34       52.64
      7.34-      1.21           681          5042.10           2.89       43.47
      7.34-      1.09           908          4282.81           2.65       39.54
      7.34-      1.01          1135          3618.51           2.40       34.89
      7.34-      0.95          1362          3135.30           2.18       30.69
      7.34-      0.91          1589          2753.40           1.99       27.44
      7.34-      0.87          1816          2464.65           1.85       24.94
      7.34-      0.84          2043          2216.46           1.70       22.81
      7.34-      0.80          2279          2015.07           1.58       20.75
------------------------------------------------------------------------------------
      7.34-      0.80          2279          2015.07           1.58       20.75
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:72451.438,used system gain:1.0)!

Without outlier rejection...
Rint      0.217; Rsigma      0.347:  data 2279  -> merged 900
With outlier rejection (microED)...
Rint      0.208; Rsigma      0.348:  data 2268  -> merged 900
Rejected total: 11, method 'ADD' 11, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.558, 7.971, 18.869), (alpha, beta, gamma) = (90.000, 92.815, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800890, 7.341688


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.89 -    1.79       87      108     2.40    80.56      209
   1.79 -    1.40       88      108     2.52    81.48      222
   1.40 -    1.22       92      108     2.54    85.19      234
   1.22 -    1.10       88      108     2.55    81.48      224
   1.09 -    1.02       91      108     2.58    84.26      235
   1.02 -    0.95       89      108     2.61    82.41      232
   0.95 -    0.91       92      108     2.61    85.19      240
   0.90 -    0.87       88      108     2.60    81.48      229
   0.86 -    0.83       92      108     2.45    85.19      225
   0.83 -    0.80       94      116     2.34    81.03      220
 ---------------------------------------------------------------
  18.89 -    0.80      901     1088     2.52    82.81     2270
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:12:01 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.556710   7.965540  18.891600  89.9327  93.0785  90.3242 

    2268 Reflections read from file exp_7297.hkl

     661 Reflections used for space-group determination (up to diffraction limit of 1.22A); mean (I/sigma) =    8.19


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    326    326    348      0    500    446    449    661


N (int>3sigma) =      0    139    178    169      0    243    237    230    334


Mean intensity =    0.0   47.9   56.2   52.1    0.0   52.1   51.1   58.3   52.1


Mean int/sigma =    0.0    7.8    8.7    8.4    0.0    8.3    8.2    9.0    8.2

Lattice type: I chosen          Volume:       985.23

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.5000  0.5000  0.5000

Unitcell:       6.557    7.966   10.604  112.02  105.02   90.32 

Niggli form:     a.a =    42.990      b.b =    63.450      c.c =   112.448
                 b.c =   -31.666      a.c =   -18.021      a.b =    -0.296 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.301    MONOCLINIC I-lattice R(int) = 0.160 [   396] Vol =    985.2
Cell:    6.557   7.966  18.892   90.07   93.08   89.68    Volume:       985.23
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.120 [   322] Vol =    492.6
Cell:    6.557   7.966  10.604  112.02  105.02   90.32    Volume:       492.61
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    326    326    348      0    500    451    436    661


N (int>3sigma) =      0    139    178    169      0    243    227    216    334


Mean intensity =    0.0   47.9   56.2   52.1    0.0   52.1   50.0   51.7   52.1


Mean int/sigma =    0.0    7.8    8.7    8.4    0.0    8.3    8.1    8.1    8.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.006 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        43    38    20
 N I>3s   22     3    13
 <I>   104.4   3.5 121.2
 <I/s>  15.1   0.7  17.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.208      140        6.557 7.966 18.892  90.07 93.08 89.68
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.208      140        20.327 7.966 6.557  89.68 111.87 90.17
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.208      140        18.892 7.966 20.327  90.17 161.21 89.93
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.157      378        6.557 7.966 18.892  90.07 93.08 89.68
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.157      378        20.327 7.966 6.557  89.68 111.87 90.17
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.160      396        18.892 7.966 20.327  90.17 161.21 89.93

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
Formula Edit Menu: Failed to add menu item info: Import formula from res file
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


Original to final matrix only contains a,c axis flipping!
This unnecessary operation is canceled

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5582 7.9714 18.8687 90.0000 92.8154 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2279,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 418
Resolution range: ( 7.336 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     66134-     4471      241      241        90       2.7       13234.14       5.78    0.090    0.070    0.112
      4471-     1771      242      234        90       2.6        2729.42       3.57    0.215    0.167    0.271
      1771-     1078      238      236        90       2.6        1373.52       2.31    0.304    0.234    0.397
      1078-      699      227      227        90       2.5         858.02       1.54    0.465    0.369    0.606
       699-      495      221      221        90       2.5         591.20       1.11    0.481    0.397    0.668
       495-      287      229      228        90       2.5         378.74       0.76    0.695    0.555    1.043
       287-      137      229      229        90       2.5         210.40       0.39    0.898    0.689    2.009
       137-       23      231      231        90       2.6          84.55       0.16    0.975    0.764    4.731
        23-     -168      227      227        90       2.5         -60.54      -0.11    0.990    0.794    0.000
      -168-     -969      194      194        90       2.2        -337.15      -0.56    0.697    0.638    0.000
-----------------------------------------------------------------------------------------------------------------
     66134-     -969     2279     2268       900       2.5        2007.32       1.56    0.208    0.165    0.287
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.76      210      209       87                2.4       10792.25      4.44     0.095    0.077    0.121    0.973
  1.76- 1.39      223      222       88                2.5        2722.81      2.46     0.231    0.179    0.325    0.898
  1.39- 1.22      237      234       92                2.5        2257.13      1.90     0.201    0.162    0.275    0.977
  1.22- 1.09      227      226       88                2.6        1941.70      1.92     0.226    0.183    0.347    0.930
  1.09- 1.02      233      233       91                2.6        1089.68      1.42     0.340    0.266    0.518    0.905
  1.02- 0.95      234      233       89                2.6         712.71      1.09     0.426    0.329    0.730    0.797
  0.95- 0.90      239      238       92                2.6         439.81      0.82     0.486    0.376    0.807    0.665
  0.90- 0.86      232      230       88                2.6         396.32      0.78     0.509    0.386    0.920    0.703
  0.86- 0.83      226      225       92                2.4         225.77      0.48     0.583    0.479    1.663    0.465
  0.83- 0.80      218      218       93                2.3         270.57      0.52     0.560    0.452    1.168    0.671
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.80     2279     2268      900                2.5        2007.32      1.56     0.208    0.165    0.287    0.972
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.76      209      108       87    80.6        2.4       10792.25      7.27     0.095    0.077    0.121    0.973
  1.76- 1.39      222      108       88    81.5        2.5        2722.81      4.19     0.231    0.179    0.325    0.898
  1.39- 1.22      234      108       92    85.2        2.5        2257.13      3.13     0.201    0.162    0.275    0.977
  1.22- 1.09      226      108       88    81.5        2.6        1941.70      3.21     0.226    0.183    0.347    0.930
  1.09- 1.02      233      108       91    84.3        2.6        1089.68      2.36     0.340    0.266    0.518    0.905
  1.02- 0.95      233      108       89    82.4        2.6         712.71      1.81     0.426    0.329    0.730    0.797
  0.95- 0.90      238      108       92    85.2        2.6         439.81      1.34     0.486    0.376    0.807    0.665
  0.90- 0.86      230      108       88    81.5        2.6         396.32      1.31     0.509    0.386    0.920    0.703
  0.86- 0.83      225      108       92    85.2        2.4         225.77      0.77     0.583    0.479    1.663    0.465
  0.83- 0.80      218      112       93    83.0        2.3         270.57      0.82     0.560    0.452    1.168    0.671
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.80     2268     1084      900    83.0        2.5        2007.32      2.58     0.208    0.165    0.287    0.972
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  7.966(4) 18.892(6)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1081.0000 max=32450.0000
PROFFIT INFO: signal sum lp corr: min=-2.1466 max=85.0682
PROFFIT INFO: background sum: min=122.0000 max=71799.0000
PROFFIT INFO: background sum sig2: min=108.0000 max=70883.0000
PROFFIT INFO: num of signal pixels: min=38 max=353
PROFFIT INFO: Inet: min=-1602.7241 max=85068.2344
PROFFIT INFO: sig(Inet): min=66.4417 max=1375.6449
PROFFIT INFO: Inet/sig(Inet): min=-2.71 max=134.55
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1010    2082    2848    3374    3634    4064    4320    4482    4544    4556    4558
Percent     22.2    45.7    62.5    74.0    79.7    89.2    94.8    98.3    99.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2283    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2283    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     85068-      4887           227         14360.59          21.60     100.00
      4877-      2042           227          3099.94           5.63      97.36
      2037-      1275           227          1610.69           3.29      49.78
      1269-       839           227          1035.57           2.27       9.69
       838-       569           227           694.72           1.63       2.20
       566-       339           227           450.35           1.13       1.76
       338-       149           227           240.16           0.57       0.00
       148-       -52           227            58.56           0.15       0.00
       -52-      -303           227          -165.62          -0.41       0.00
      -303-     -1603           236          -566.41          -1.26       0.00
------------------------------------------------------------------------------------
     85068-     -1603          2279          2071.40           3.44      25.98
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.70           227         10276.49          15.99       74.45
      1.70-      1.38           227          2443.72           4.34       43.17
      1.38-      1.21           227          2673.71           3.91       33.04
      1.21-      1.09           227          2201.75           3.34       33.92
      1.09-      1.01           227           979.56           1.92       26.43
      1.01-      0.95           227           735.05           1.66       12.78
      0.95-      0.91           227           472.33           1.08       11.45
      0.91-      0.87           227           458.19           1.07       12.33
      0.87-      0.84           227           250.33           0.59        7.05
      0.84-      0.80           236           293.32           0.62        5.93
------------------------------------------------------------------------------------
      7.34-      0.80          2279          2071.40           3.44       25.98
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscale.dat
Started at Thu Sep 19 12:12:37 2024
Sorting 2279 observations
102 unique observations with >     7.00 F2/sig(F2)
2279 observations in 1 runs
Run #  start #  end #  total #
    1       1     418     418
Total number of frames 418
Maximum number of 102 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2279 observations in 1 runs
Run #  start #  end #  total #
    1       0      83      84
Total number of frames 84
283 observations >     7.00 F2/sig(F2)
283 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 283 removed 36 = 247, unique = 98)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
247 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #58 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
98 unique data precomputed (should be 98)
98 unique data with 247 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 247 removed 0 = 247, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 247 observations
RMS deviation of equivalent data = 0.16000
Rint = 0.10359
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09565,  wR=   0.13558
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09435,  wR=   0.12494,  Acormin=0.594,  Acormax=1.004, Acor_av=0.861
 F test:    Probability=0.000, F=     0.993
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09449,  wR=   0.12099,  Acormin=0.649,  Acormax=1.016, Acor_av=0.866
 F test:    Probability=0.000, F=     0.969
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08814,  wR=   0.11503,  Acormin=0.275,  Acormax=1.065, Acor_av=0.872
 F test:    Probability=0.647, F=     1.066
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08342,  wR=   0.10593,  Acormin=0.530,  Acormax=1.187, Acor_av=0.891
 F test:    Probability=0.812, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08245,  wR=   0.10196,  Acormin=0.540,  Acormax=1.124, Acor_av=0.898
 F test:    Probability=0.755, F=     1.127
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22574
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #74 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 83 pars with 3486 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.16000
Using Levenberg-Marquardt:    0.00010
New wR=   0.10670
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08674
Rint for all data:        0.22574 with corrections    0.21609
0 observations identified as outliers and rejected
Cycle 2
wR=   0.10670
Using Levenberg-Marquardt:    0.00001
New wR=   0.09952
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08288
Rint for all data:        0.22574 with corrections    0.21385
0 observations identified as outliers and rejected
Cycle 3
wR=   0.09952
Using Levenberg-Marquardt:    0.00000
New wR=   0.09806
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08163
Rint for all data:        0.22574 with corrections    0.21311
0 observations identified as outliers and rejected
Cycle 4
wR=   0.09806
Using Levenberg-Marquardt:    0.00000
New wR=   0.09708
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.08030
Rint for all data:        0.22574 with corrections    0.21213
0 observations identified as outliers and rejected
Cycle 5
wR=   0.09708
Using Levenberg-Marquardt:    0.00000
New wR=   0.09655
There are 5 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.10359 with corrections    0.07971
Rint for all data:        0.22574 with corrections    0.21176
0 observations identified as outliers and rejected
Final wR=   0.09655
Final frame scales: Min=  1.0000 Max=  1.5979
Final absorption correction factors: Amin=  0.7171 Amax=  1.1850
PROFFIT INFO: Inet (after scale3 abspack): min=-1608.9480 max=72451.4375
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=65.7038 max=1248.0889

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/419
2279 reflections read from tmp file
29 reflections are rejected (6 as outliers, 23 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    615     28    234

Initial Chi^2=   1.49393
Cycle 1, Chi^2=   0.97909
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.13834*<F2>)^2
Cycle 2, Chi^2=   0.99796
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.14344*<F2>)^2
Cycle 3, Chi^2=   0.99925
Current error model SIG(F2)^2 =   1.39*(I_RAW + I_BACK)+(0.14688*<F2>)^2
Cycle 4, Chi^2=   0.99965
Current error model SIG(F2)^2 =   1.38*(I_RAW + I_BACK)+(0.14873*<F2>)^2
Cycle 5, Chi^2=   0.99982
Current error model SIG(F2)^2 =   1.38*(I_RAW + I_BACK)+(0.14970*<F2>)^2
Cycle 6, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.15022*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.15022*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     72451-      4978           227         13876.81           6.00     100.00
      4869-      1992           227          3084.55           3.88      79.74
      1988-      1236           227          1573.84           2.52      20.26
      1235-       814           227          1015.63           1.86       5.29
       814-       561           227           680.75           1.41       3.08
       561-       341           227           447.51           0.89       0.00
       340-       147           227           241.13           0.50       0.00
       147-       -49           227            57.62           0.13       0.00
       -49-      -284           227          -160.45          -0.34       0.00
      -284-     -1609           236          -564.42          -0.97       0.00
------------------------------------------------------------------------------------
     72451-     -1609          2279          2015.07           1.58      20.75
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.70           227         10255.39           4.26       70.04
      1.70-      1.38           227          2454.26           2.42       35.24
      1.38-      1.21           227          2416.65           1.98       25.11
      1.21-      1.09           227          2004.93           1.94       27.75
      1.09-      1.01           227           961.30           1.40       16.30
      1.01-      0.95           227           719.30           1.09        9.69
      0.95-      0.91           227           461.95           0.87        7.93
      0.91-      0.87           227           443.40           0.85        7.49
      0.87-      0.84           227           230.94           0.48        5.73
      0.84-      0.80           236           271.73           0.52        2.97
------------------------------------------------------------------------------------
      7.34-      0.80          2279          2015.07           1.58       20.75
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.70           227         10255.39           4.26       70.04
      7.34-      1.38           454          6354.82           3.34       52.64
      7.34-      1.21           681          5042.10           2.89       43.47
      7.34-      1.09           908          4282.81           2.65       39.54
      7.34-      1.01          1135          3618.51           2.40       34.89
      7.34-      0.95          1362          3135.30           2.18       30.69
      7.34-      0.91          1589          2753.40           1.99       27.44
      7.34-      0.87          1816          2464.65           1.85       24.94
      7.34-      0.84          2043          2216.46           1.70       22.81
      7.34-      0.80          2279          2015.07           1.58       20.75
------------------------------------------------------------------------------------
      7.34-      0.80          2279          2015.07           1.58       20.75
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:72451.438,used system gain:1.0)!

Without outlier rejection...
Rint      0.217; Rsigma      0.347:  data 2279  -> merged 900
With outlier rejection (microED)...
Rint      0.208; Rsigma      0.348:  data 2268  -> merged 900
Rejected total: 11, method 'ADD' 11, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.558, 7.971, 18.869), (alpha, beta, gamma) = (90.000, 92.815, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800890, 7.341688


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.89 -    1.79       87      108     2.40    80.56      209
   1.79 -    1.40       88      108     2.52    81.48      222
   1.40 -    1.22       92      108     2.54    85.19      234
   1.22 -    1.10       88      108     2.55    81.48      224
   1.09 -    1.02       91      108     2.58    84.26      235
   1.02 -    0.95       89      108     2.61    82.41      232
   0.95 -    0.91       92      108     2.61    85.19      240
   0.90 -    0.87       88      108     2.60    81.48      229
   0.86 -    0.83       92      108     2.45    85.19      225
   0.83 -    0.80       94      116     2.34    81.03      220
 ---------------------------------------------------------------
  18.89 -    0.80      901     1088     2.52    82.81     2270
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:12:01 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.556710   7.965540  18.891600  89.9327  93.0785  90.3242 

    2268 Reflections read from file exp_7297.hkl

     661 Reflections used for space-group determination (up to diffraction limit of 1.22A); mean (I/sigma) =    8.19


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    326    326    348      0    500    446    449    661


N (int>3sigma) =      0    139    178    169      0    243    237    230    334


Mean intensity =    0.0   47.9   56.2   52.1    0.0   52.1   51.1   58.3   52.1


Mean int/sigma =    0.0    7.8    8.7    8.4    0.0    8.3    8.2    9.0    8.2

Lattice type: I chosen          Volume:       985.23

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.5000  0.5000  0.5000

Unitcell:       6.557    7.966   10.604  112.02  105.02   90.32 

Niggli form:     a.a =    42.990      b.b =    63.450      c.c =   112.448
                 b.c =   -31.666      a.c =   -18.021      a.b =    -0.296 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.301    MONOCLINIC I-lattice R(int) = 0.160 [   396] Vol =    985.2
Cell:    6.557   7.966  18.892   90.07   93.08   89.68    Volume:       985.23
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.120 [   322] Vol =    492.6
Cell:    6.557   7.966  10.604  112.02  105.02   90.32    Volume:       492.61
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    326    326    348      0    500    451    436    661


N (int>3sigma) =      0    139    178    169      0    243    227    216    334


Mean intensity =    0.0   47.9   56.2   52.1    0.0   52.1   50.0   51.7   52.1


Mean int/sigma =    0.0    7.8    8.7    8.4    0.0    8.3    8.1    8.1    8.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.006 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        43    38    20
 N I>3s   22     3    13
 <I>   104.4   3.5 121.2
 <I/s>  15.1   0.7  17.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.208      140        6.557 7.966 18.892  90.07 93.08 89.68
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.208      140        20.327 7.966 6.557  89.68 111.87 90.17
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.208      140        18.892 7.966 20.327  90.17 161.21 89.93
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.157      378        6.557 7.966 18.892  90.07 93.08 89.68
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.157      378        20.327 7.966 6.557  89.68 111.87 90.17
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.160      396        18.892 7.966 20.327  90.17 161.21 89.93

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=1.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE


Original to final matrix only contains a,c axis flipping!
This unnecessary operation is canceled

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5582 7.9714 18.8687 90.0000 92.8154 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2279,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 418
Resolution range: ( 7.336 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     66134-     4471      241      241        90       2.7       13234.14       5.78    0.090    0.070    0.112
      4471-     1771      242      234        90       2.6        2729.42       3.57    0.215    0.167    0.271
      1771-     1078      238      236        90       2.6        1373.52       2.31    0.304    0.234    0.397
      1078-      699      227      227        90       2.5         858.02       1.54    0.465    0.369    0.606
       699-      495      221      221        90       2.5         591.20       1.11    0.481    0.397    0.668
       495-      287      229      228        90       2.5         378.74       0.76    0.695    0.555    1.043
       287-      137      229      229        90       2.5         210.40       0.39    0.898    0.689    2.009
       137-       23      231      231        90       2.6          84.55       0.16    0.975    0.764    4.731
        23-     -168      227      227        90       2.5         -60.54      -0.11    0.990    0.794    0.000
      -168-     -969      194      194        90       2.2        -337.15      -0.56    0.697    0.638    0.000
-----------------------------------------------------------------------------------------------------------------
     66134-     -969     2279     2268       900       2.5        2007.32       1.56    0.208    0.165    0.287
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.76      210      209       87                2.4       10792.25      4.44     0.095    0.077    0.121    0.973
  1.76- 1.39      223      222       88                2.5        2722.81      2.46     0.231    0.179    0.325    0.898
  1.39- 1.22      237      234       92                2.5        2257.13      1.90     0.201    0.162    0.275    0.977
  1.22- 1.09      227      226       88                2.6        1941.70      1.92     0.226    0.183    0.347    0.930
  1.09- 1.02      233      233       91                2.6        1089.68      1.42     0.340    0.266    0.518    0.905
  1.02- 0.95      234      233       89                2.6         712.71      1.09     0.426    0.329    0.730    0.797
  0.95- 0.90      239      238       92                2.6         439.81      0.82     0.486    0.376    0.807    0.665
  0.90- 0.86      232      230       88                2.6         396.32      0.78     0.509    0.386    0.920    0.703
  0.86- 0.83      226      225       92                2.4         225.77      0.48     0.583    0.479    1.663    0.465
  0.83- 0.80      218      218       93                2.3         270.57      0.52     0.560    0.452    1.168    0.671
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.80     2279     2268      900                2.5        2007.32      1.56     0.208    0.165    0.287    0.972
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.76      209      108       87    80.6        2.4       10792.25      7.27     0.095    0.077    0.121    0.973
  1.76- 1.39      222      108       88    81.5        2.5        2722.81      4.19     0.231    0.179    0.325    0.898
  1.39- 1.22      234      108       92    85.2        2.5        2257.13      3.13     0.201    0.162    0.275    0.977
  1.22- 1.09      226      108       88    81.5        2.6        1941.70      3.21     0.226    0.183    0.347    0.930
  1.09- 1.02      233      108       91    84.3        2.6        1089.68      2.36     0.340    0.266    0.518    0.905
  1.02- 0.95      233      108       89    82.4        2.6         712.71      1.81     0.426    0.329    0.730    0.797
  0.95- 0.90      238      108       92    85.2        2.6         439.81      1.34     0.486    0.376    0.807    0.665
  0.90- 0.86      230      108       88    81.5        2.6         396.32      1.31     0.509    0.386    0.920    0.703
  0.86- 0.83      225      108       92    85.2        2.4         225.77      0.77     0.583    0.479    1.663    0.465
  0.83- 0.80      218      112       93    83.0        2.3         270.57      0.82     0.560    0.452    1.168    0.671
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.80     2268     1084      900    83.0        2.5        2007.32      2.58     0.208    0.165    0.287    0.972
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7297/exp_7297_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2268 reflections on 420 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4500 reflections on 34 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3856 reflections on 34 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Data reduction ended at Thu Sep 19 12:12:38 2024
XX PMD2
Merging .rrpprof files...
Adding file exp_7297.rrpprof - 2283 reflections
2283 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\tmpmergecompl.rrpprof: 2283 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8002
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4030 in range of which 1089 unique 
XX FINDMISSINGHKL INFO: From 2283 read reflections 2283 in range created 901 unique 
XX FINDMISSINGHKL INFO: From 1089 theoretical reflections 188 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.83
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7297.rrpprof - 2283 reflections
Adding file exp_7296.rrpprof - 2422 reflections
4705 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\tmpmergecompl.rrpprof: 4705 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.7969
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4072 in range of which 1102 unique 
XX FINDMISSINGHKL INFO: From 4705 read reflections 4705 in range created 1058 unique 
XX FINDMISSINGHKL INFO: From 1102 theoretical reflections 44 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.96
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7297.rrpprof - 2283 reflections
Adding file exp_7296.rrpprof - 2422 reflections
Adding file exp_7294.rrpprof - 2629 reflections
7334 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\tmpmergecompl.rrpprof: 7334 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.7963
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -10, kmax: 10, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4086 in range of which 1104 unique 
XX FINDMISSINGHKL INFO: From 7334 read reflections 7334 in range created 1073 unique 
XX FINDMISSINGHKL INFO: From 1104 theoretical reflections 31 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.97
PROFFITMERGECOMPLETNESS FINISHED
PROFFITMERGE: Number of files to merge: 3.
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.rrpprof
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.rrpprof
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rrpprof
7334 reflections saved to the file exp_7297_7296_7294.rrpprof
DIR INFO: creating D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\merged_exp_7297_7296_7294\ 
? No *.dat files in the directory D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_*.dat!
Start settings for finalizer2, chemical formula from:
D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_sample.ini
Al C H N O
AC6 unit cell: 6.55671 7.96554 18.89160 89.93267 93.07848 90.32421
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Machine error default setting:   0.0000
Outlier rejection type: unknown - programming error
Rejection parameter default setting (X-ray): KKM   0.5000 Blessing   6.0000
Resolution limits (Ang):  1000.0000-    0.8370
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Automatic use of scale3 abspack active!
SCALE3 ABSPACK PARS: Laue:2; Friedel:1;
cycles:5; Levenberg-Marq.:0.00000; Sig-cutoff:7.00000
scale restraint esd:0.20000; detector xy correction restraint esd:0.20000; frames in group:4
Detector xy correction grid 4x4, image size 775x385
Is frame scaling 1; Is detector xy correction 0;
Spherical harmonics order: even:4; odd:0
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.errmod)
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 2 Omega scan: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 3 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1081.0000 max=32450.0000
PROFFIT INFO: signal sum lp corr: min=-2.1466 max=163.3145
PROFFIT INFO: background sum: min=0.0000 max=71799.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=70883.0000
PROFFIT INFO: num of signal pixels: min=38 max=383
PROFFIT INFO: Inet: min=-1602.7241 max=163314.4844
PROFFIT INFO: sig(Inet): min=7.0618 max=1375.6449
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=155.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1239    2513    3546    4211    4632    5474    6017    6354    6476    6516    6521
Percent     19.0    38.5    54.4    64.6    71.0    83.9    92.3    97.4    99.3    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         7334    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         7334    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    163314-      4701           652         13765.35          27.83     100.00
      4690-      1905           652          2952.94           8.87      98.47
      1904-      1085           652          1444.07           4.93      73.62
      1085-       685           652           862.39           3.36      55.21
       685-       428           652           552.36           2.37      23.01
       427-       255           652           335.20           1.62       3.22
       255-       125           652           186.88           1.00       0.61
       124-        20           652            68.95           0.39       0.15
        20-      -117           652           -50.90          -0.32       0.00
      -118-     -1603           653          -323.81          -1.05       0.00
------------------------------------------------------------------------------------
    163314-     -1603          6521          1978.99           4.90      35.42
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           652          9343.45          20.51       77.76
      1.80-      1.44           652          2215.24           6.37       55.52
      1.44-      1.25           652          2269.43           5.78       48.47
      1.25-      1.14           652          1923.02           4.44       40.64
      1.14-      1.05           652          1635.14           3.84       40.18
      1.05-      0.99           652           841.13           2.44       25.77
      0.99-      0.94           652           538.44           1.97       23.47
      0.94-      0.90           652           364.32           1.30       15.80
      0.90-      0.87           652           386.79           1.37       16.10
      0.87-      0.84           653           275.54           0.99       10.57
------------------------------------------------------------------------------------
      7.34-      0.84          6521          1978.99           4.90       35.42
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscale.dat
Started at Thu Sep 19 12:14:51 2024
Sorting 6521 observations
145 unique observations with >     7.00 F2/sig(F2)
6521 observations in 3 runs
Run #  start #  end #  total #
    1       1     418     418
    2       1     445     863
    3       1     478    1341
Total number of frames 1341
Maximum number of 145 frame scales suggested for reliable scaling
Glued frame scales: 10 frame = 1 scale
6521 observations in 3 runs
Run #  start #  end #  total #
    1       0      41      42
    2       0      44      87
    3       0      47     135
Total number of frames 135
1183 observations >     7.00 F2/sig(F2)
1183 observations in 3 runs
Run #  start #  end #  total #
    1       0      41      42
    2       1      44      86
    3       0      47     134
Total number of frames 134
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 1183 removed 52 = 1131, unique = 213)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
1131 observations in 3 runs
Run #  start #  end #  total #
    1       0      41      42
    2       1      44      86
    3       0      47     134
Total number of frames 134
213 unique data precomputed (should be 213)
213 unique data with 1131 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 1131 removed 0 = 1131, unique = 213)
213 unique data precomputed (should be 213)
213 unique data with 1131 observations
RMS deviation of equivalent data = 0.37136
Rint = 0.29652
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.28366,  wR=   0.43288
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.16135,  wR=   0.22737,  Acormin=0.551,  Acormax=1.599, Acor_av=0.919
 F test:    Probability=1.000, F=     3.074
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.16108,  wR=   0.22680,  Acormin=0.509,  Acormax=1.640, Acor_av=0.919
 F test:    Probability=0.500, F=     1.000
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12873,  wR=   0.20067,  Acormin=0.165,  Acormax=0.596, Acor_av=0.327
 F test:    Probability=1.000, F=     1.556
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12981,  wR=   0.19708,  Acormin=0.147,  Acormax=0.581, Acor_av=0.326
 F test:    Probability=1.000, F=     1.525
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12936,  wR=   0.19143,  Acormin=0.155,  Acormax=0.547, Acor_av=0.325
 F test:    Probability=1.000, F=     1.523
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.11374,  wR=   0.18097,  Acormin=0.138,  Acormax=0.553, Acor_av=0.328
 F test:    Probability=1.000, F=     1.964
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11494,  wR=   0.17958,  Acormin=0.138,  Acormax=0.561, Acor_av=0.331
 F test:    Probability=1.000, F=     1.916
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11454,  wR=   0.17771,  Acormin=0.142,  Acormax=0.577, Acor_av=0.334
 F test:    Probability=1.000, F=     1.915
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.11230,  wR=   0.17606,  Acormin=0.133,  Acormax=0.632, Acor_av=0.348
 F test:    Probability=1.000, F=     1.967
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10961,  wR=   0.17471,  Acormin=0.092,  Acormax=0.676, Acor_av=0.354
 F test:    Probability=1.000, F=     2.074
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11025,  wR=   0.17502,  Acormin=0.087,  Acormax=0.676, Acor_av=0.355
 F test:    Probability=1.000, F=     2.043
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.11068,  wR=   0.17369,  Acormin=0.169,  Acormax=0.736, Acor_av=0.362
 F test:    Probability=1.000, F=     2.011
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10876,  wR=   0.17131,  Acormin=0.124,  Acormax=0.798, Acor_av=0.379
 F test:    Probability=1.000, F=     2.056
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10753,  wR=   0.16394,  Acormin=0.125,  Acormax=0.877, Acor_av=0.390
 F test:    Probability=1.000, F=     2.066

Final absorption model (ne=2, no=0):
   Rint=   0.16135, Acormin=0.551, Acormax=1.599, Acor_av=0.919

Combined refinement in use
Rint:    0.38723
There are 134 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 138 pars with 9591 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.37136
Using Levenberg-Marquardt:    0.00010
New wR=   0.15340
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29652 with corrections    0.13514
Rint for all data:        0.38723 with corrections    0.25009
0 observations identified as outliers and rejected
Cycle 2
wR=   0.15340
Using Levenberg-Marquardt:    0.00001
New wR=   0.13418
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29652 with corrections    0.12280
Rint for all data:        0.38723 with corrections    0.24207
2 observations identified as outliers and rejected
Cycle 3
wR=   0.13538
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.13467
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29693 with corrections    0.12136
Rint for all data:        0.38723 with corrections    0.24062
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13467
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.13419
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29693 with corrections    0.12027
Rint for all data:        0.38723 with corrections    0.23950
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13419
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.13384
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29693 with corrections    0.11942
Rint for all data:        0.38723 with corrections    0.23865
0 observations identified as outliers and rejected
Final wR=   0.13384
Final frame scales: Min=  0.2291 Max=  1.4022
Final absorption correction factors: Amin=  0.4718 Amax=  1.5174
10 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-1523.4244 max=88547.0391
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=9.7382 max=1142.9034
PROFFIT INFO: 26 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/3 frame:2/479
6495 reflections read from tmp file
95 reflections are rejected (91 as outliers, 4 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     97     21    204     35    161     23    100     24    269

Initial Chi^2=   1.91424
Cycle 1, Chi^2=   0.97086
Current error model SIG(F2)^2 =   1.82*(I_RAW + I_BACK)+(0.15949*<F2>)^2
Cycle 2, Chi^2=   0.99670
Current error model SIG(F2)^2 =   1.73*(I_RAW + I_BACK)+(0.16645*<F2>)^2
Cycle 3, Chi^2=   0.99862
Current error model SIG(F2)^2 =   1.70*(I_RAW + I_BACK)+(0.17174*<F2>)^2
Cycle 4, Chi^2=   0.99926
Current error model SIG(F2)^2 =   1.69*(I_RAW + I_BACK)+(0.17493*<F2>)^2
Cycle 5, Chi^2=   0.99958
Current error model SIG(F2)^2 =   1.68*(I_RAW + I_BACK)+(0.17682*<F2>)^2
Cycle 6, Chi^2=   0.99976
Current error model SIG(F2)^2 =   1.68*(I_RAW + I_BACK)+(0.17794*<F2>)^2
Cycle 7, Chi^2=   0.99986
Current error model SIG(F2)^2 =   1.67*(I_RAW + I_BACK)+(0.17860*<F2>)^2
Final Chi^2=   0.99986
Final error model SIG(F2)^2 =   1.67*(I_RAW + I_BACK)+(0.17860*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     88547-      4127           649         11525.83           6.06      99.85
      4105-      1616           649          2580.69           4.25      89.37
      1615-       984           649          1257.38           3.10      48.84
       983-       621           649           790.57           2.31      23.11
       620-       406           649           504.93           1.68       5.70
       406-       250           649           325.66           1.18       0.77
       250-       125           649           185.76           0.77       0.31
       124-        18           649            69.19           0.31       0.15
        18-      -114           649           -47.71          -0.87       0.00
      -114-     -1523           654          -287.16          -0.70       0.00
------------------------------------------------------------------------------------
     88547-     -1523          6495          1688.99           1.81      26.79
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           649          8158.27           4.02       71.80
      1.80-      1.44           649          1864.86           2.65       44.07
      1.44-      1.25           649          1908.79           2.39       37.29
      1.25-      1.14           649          1554.97           2.03       30.97
      1.14-      1.05           649          1299.12           2.28       26.19
      1.05-      0.99           649           778.15           1.41       18.80
      0.99-      0.94           649           462.49           1.25       14.48
      0.94-      0.90           649           316.94           0.40        9.55
      0.90-      0.87           649           324.55           0.94        9.40
      0.87-      0.84           654           232.99           0.70        5.50
------------------------------------------------------------------------------------
      7.34-      0.84          6495          1688.99           1.81       26.79
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           649          8158.27           4.02       71.80
      7.34-      1.44          1298          5011.57           3.33       57.94
      7.34-      1.25          1947          3977.31           3.02       51.05
      7.34-      1.14          2596          3371.72           2.77       46.03
      7.34-      1.05          3245          2957.20           2.67       42.06
      7.34-      0.99          3894          2594.03           2.46       38.19
      7.34-      0.94          4543          2289.52           2.29       34.80
      7.34-      0.90          5192          2042.95           2.05       31.64
      7.34-      0.87          5841          1852.02           1.93       29.17
      7.34-      0.84          6495          1688.99           1.81       26.79
------------------------------------------------------------------------------------
      7.34-      0.84          6495          1688.99           1.81       26.79
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:88547.039,used system gain:1.0)!

Without outlier rejection...
Rint      0.235; Rsigma      0.312:  data 6495  -> merged 940
With outlier rejection (microED)...
Rint      0.217; Rsigma      0.313:  data 6442  -> merged 940
Rejected total: 53, method 'ADD' 39, method 'SUB' 14

Completeness
direct cell (a, b, c) = (6.558, 7.971, 18.869), (alpha, beta, gamma) = (90.000, 92.815, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837296, 7.341688


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.82 -    1.89       91       95     6.37    95.79      580
   1.89 -    1.47       93       95     6.52    97.89      606
   1.46 -    1.27       93       95     6.86    97.89      638
   1.27 -    1.15       93       95     7.02    97.89      653
   1.14 -    1.06       94       95     6.83    98.95      642
   1.06 -    1.00       94       95     7.19    98.95      676
   1.00 -    0.95       94       95     6.54    98.95      615
   0.95 -    0.90       94       95     7.41    98.95      697
   0.90 -    0.87       94       95     6.87    98.95      646
   0.87 -    0.84      101      103     6.84    98.06      691
 ---------------------------------------------------------------
  18.82 -    0.84      941      958     6.85    98.23     6444
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:14:51 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.556707   7.965544  18.891601  89.9327  93.0785  90.3242 

    6442 Reflections read from file exp_7297_7296_7294.hkl

    3447 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =    7.85


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1744   1709   1773      0   2613   2298   2292   3447


N (int>3sigma) =      0    811    941    850      0   1301   1167   1186   1746


Mean intensity =    0.0   34.6   35.2   30.2    0.0   33.3   31.1   34.7   33.2


Mean int/sigma =    0.0    7.8    8.5    7.2    0.0    7.8    7.7    8.1    7.8

Lattice type: I chosen          Volume:       985.23

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.5000  0.5000  0.5000

Unitcell:       6.557    7.966   10.604  112.02  105.02   90.32 

Niggli form:     a.a =    42.990      b.b =    63.450      c.c =   112.448
                 b.c =   -31.666      a.c =   -18.021      a.b =    -0.296 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.301    MONOCLINIC I-lattice R(int) = 0.345 [  2935] Vol =    985.2
Cell:    6.557   7.966  18.892   90.07   93.08   89.68    Volume:       985.23
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.292 [  2592] Vol =    492.6
Cell:    6.557   7.966  10.604  112.02  105.02   90.32    Volume:       492.61
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1744   1709   1773      0   2613   2302   2302   3447


N (int>3sigma) =      0    811    941    850      0   1301   1168   1189   1746


Mean intensity =    0.0   34.6   35.2   30.2    0.0   33.3   32.0   33.3   33.2


Mean int/sigma =    0.0    7.8    8.5    7.2    0.0    7.8    7.8    7.8    7.8


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.075 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N       104   197    74
 N I>3s   51     5    56
 <I>    66.3   1.0 129.5
 <I/s>  16.1   0.3  22.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.338     2314        6.557 7.966 18.892  90.07 93.08 89.68
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.338     2314        20.327 7.966 6.557  89.68 111.87 90.17
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.341     2428        18.892 7.966 20.327  90.17 161.21 89.93
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.341     2780        6.557 7.966 18.892  90.07 93.08 89.68
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.341     2780        20.327 7.966 6.557  89.68 111.87 90.17
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.345     2935        18.892 7.966 20.327  90.17 161.21 89.93

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7297_7296_7294 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.556707   7.965544  18.891601  90.0673  93.0785  89.6758
ZERR   14.00   0.002506   0.003932   0.006331   0.0345   0.0379   0.0393
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5582 7.9714 18.8687 90.0000 92.8154 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 6478,
number of exluded refl during loading tmp file: 17 and computing M\ISYM: 0
number of batches: 1328
Resolution range: ( 7.336 - 0.834)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     65998-     3927      670      659        94       7.0       11291.84       5.86    0.116    0.049    0.132
      3927-     1472      705      688        94       7.3        2355.06       3.97    0.219    0.087    0.251
      1472-      817      726      717        94       7.6        1065.82       2.69    0.324    0.127    0.386
       817-      523      635      629        94       6.7         663.09       2.01    0.445    0.188    0.543
       523-      353      639      632        94       6.7         431.14       1.41    0.533    0.219    0.639
       353-      218      656      655        94       7.0         274.60       0.89    0.742    0.296    0.993
       218-      129      667      666        94       7.1         171.63       0.57    0.838    0.327    1.304
       129-       64      675      675        94       7.2          97.36      -0.13    0.952    0.381    2.386
        64-       -3      619      618        94       6.6          30.54       0.10    0.990    0.417    6.418
        -3-     -531      503      503        94       5.4         -81.95      -0.19    0.923    0.441    0.000
-----------------------------------------------------------------------------------------------------------------
     65998-     -531     6495     6442       940       6.9        1684.71       1.79    0.217    0.089    0.256
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      597      590       91                6.5        8585.51      3.98     0.125    0.053    0.145    0.978
  1.88- 1.46      619      604       93                6.5        1993.77      2.65     0.195    0.083    0.249    0.948
  1.46- 1.27      644      636       93                6.8        2086.63      2.58     0.214    0.089    0.262    0.952
  1.27- 1.14      658      651       93                7.0        1537.97      2.02     0.240    0.098    0.247    0.986
  1.14- 1.06      657      648       94                6.9        1293.37      2.25     0.264    0.107    0.332    0.970
  1.06- 1.00      668      666       94                7.1         817.61      1.52     0.335    0.132    0.460    0.947
  1.00- 0.95      627      625       94                6.6         471.40      1.24     0.469    0.192    0.717    0.803
  0.95- 0.90      689      689       94                7.3         303.84      0.39     0.583    0.226    0.887    0.725
  0.90- 0.87      646      646       94                6.9         341.58      0.99     0.535    0.214    0.785    0.772
  0.87- 0.84      690      687      100                6.9         214.90      0.66     0.642    0.253    1.176    0.736
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     6495     6442      940                6.9        1684.71      1.79     0.217    0.089    0.256    0.981
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      590       95       91    95.8        6.5        8585.51     11.11     0.125    0.053    0.145    0.978
  1.88- 1.46      604       95       93    97.9        6.5        1993.77      6.99     0.195    0.083    0.249    0.948
  1.46- 1.27      636       95       93    97.9        6.8        2086.63      6.88     0.214    0.089    0.262    0.952
  1.27- 1.14      651       95       93    97.9        7.0        1537.97      5.36     0.240    0.098    0.247    0.986
  1.14- 1.06      648       95       94    98.9        6.9        1293.37      6.00     0.264    0.107    0.332    0.970
  1.06- 1.00      666       95       94    98.9        7.1         817.61      4.11     0.335    0.132    0.460    0.947
  1.00- 0.95      625       95       94    98.9        6.6         471.40      3.28     0.469    0.192    0.717    0.803
  0.95- 0.90      689       95       94    98.9        7.3         303.84      2.38     0.583    0.226    0.887    0.725
  0.90- 0.87      646       95       94    98.9        6.9         341.58      2.74     0.535    0.214    0.785    0.772
  0.87- 0.84      687      102      100    98.0        6.9         214.90      1.76     0.642    0.253    1.176    0.736
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     6442      957      940    98.2        6.9        1684.71      4.96     0.217    0.089    0.256    0.981
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  7.966(4) 18.892(6)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
Absorption coefficient used on last cycle (mm-1): 0.00104
Absorption coefficient updated to (mm-1): 0.01451
***************************************************************************************

Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 2 Omega scan: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 3 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1081.0000 max=32450.0000
PROFFIT INFO: signal sum lp corr: min=-2.1466 max=163.3145
PROFFIT INFO: background sum: min=0.0000 max=71799.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=70883.0000
PROFFIT INFO: num of signal pixels: min=38 max=383
PROFFIT INFO: Inet: min=-1602.7241 max=163314.4844
PROFFIT INFO: sig(Inet): min=7.0618 max=1375.6449
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=155.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2478    5026    7092    8422    9264   10948   12034   12708   12952   13032   13042
Percent     19.0    38.5    54.4    64.6    71.0    83.9    92.3    97.4    99.3    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         7334    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         7334    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    163314-      4701           652         13765.35          27.83     100.00
      4690-      1905           652          2952.94           8.87      98.47
      1904-      1085           652          1444.07           4.93      73.62
      1085-       685           652           862.39           3.36      55.21
       685-       428           652           552.36           2.37      23.01
       427-       255           652           335.20           1.62       3.22
       255-       125           652           186.88           1.00       0.61
       124-        20           652            68.95           0.39       0.15
        20-      -117           652           -50.90          -0.32       0.00
      -118-     -1603           653          -323.81          -1.05       0.00
------------------------------------------------------------------------------------
    163314-     -1603          6521          1978.99           4.90      35.42
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           652          9343.45          20.51       77.76
      1.80-      1.44           652          2215.24           6.37       55.52
      1.44-      1.25           652          2269.43           5.78       48.47
      1.25-      1.14           652          1923.02           4.44       40.64
      1.14-      1.05           652          1635.14           3.84       40.18
      1.05-      0.99           652           841.13           2.44       25.77
      0.99-      0.94           652           538.44           1.97       23.47
      0.94-      0.90           652           364.32           1.30       15.80
      0.90-      0.87           652           386.79           1.37       16.10
      0.87-      0.84           653           275.54           0.99       10.57
------------------------------------------------------------------------------------
      7.34-      0.84          6521          1978.99           4.90       35.42
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_7296_7294_absscale.dat
Started at Thu Sep 19 12:14:55 2024
Sorting 6521 observations
145 unique observations with >     7.00 F2/sig(F2)
6521 observations in 3 runs
Run #  start #  end #  total #
    1       1     418     418
    2       1     445     863
    3       1     478    1341
Total number of frames 1341
Maximum number of 145 frame scales suggested for reliable scaling
Glued frame scales: 10 frame = 1 scale
6521 observations in 3 runs
Run #  start #  end #  total #
    1       0      41      42
    2       0      44      87
    3       0      47     135
Total number of frames 135
1183 observations >     7.00 F2/sig(F2)
1183 observations in 3 runs
Run #  start #  end #  total #
    1       0      41      42
    2       1      44      86
    3       0      47     134
Total number of frames 134
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 1183 removed 52 = 1131, unique = 213)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
1131 observations in 3 runs
Run #  start #  end #  total #
    1       0      41      42
    2       1      44      86
    3       0      47     134
Total number of frames 134
213 unique data precomputed (should be 213)
213 unique data with 1131 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 1131 removed 0 = 1131, unique = 213)
213 unique data precomputed (should be 213)
213 unique data with 1131 observations
RMS deviation of equivalent data = 0.37136
Rint = 0.29652
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.28366,  wR=   0.43288
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.16135,  wR=   0.22737,  Acormin=0.551,  Acormax=1.599, Acor_av=0.919
 F test:    Probability=1.000, F=     3.074
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.16108,  wR=   0.22680,  Acormin=0.509,  Acormax=1.640, Acor_av=0.919
 F test:    Probability=0.500, F=     1.000
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12873,  wR=   0.20067,  Acormin=0.165,  Acormax=0.596, Acor_av=0.327
 F test:    Probability=1.000, F=     1.556
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12981,  wR=   0.19708,  Acormin=0.147,  Acormax=0.581, Acor_av=0.326
 F test:    Probability=1.000, F=     1.525
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12936,  wR=   0.19143,  Acormin=0.155,  Acormax=0.547, Acor_av=0.325
 F test:    Probability=1.000, F=     1.523
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.11374,  wR=   0.18097,  Acormin=0.138,  Acormax=0.553, Acor_av=0.328
 F test:    Probability=1.000, F=     1.964
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11494,  wR=   0.17958,  Acormin=0.138,  Acormax=0.561, Acor_av=0.331
 F test:    Probability=1.000, F=     1.916
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11454,  wR=   0.17771,  Acormin=0.142,  Acormax=0.577, Acor_av=0.334
 F test:    Probability=1.000, F=     1.915
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.11230,  wR=   0.17606,  Acormin=0.133,  Acormax=0.632, Acor_av=0.348
 F test:    Probability=1.000, F=     1.967
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10961,  wR=   0.17471,  Acormin=0.092,  Acormax=0.676, Acor_av=0.354
 F test:    Probability=1.000, F=     2.074
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11025,  wR=   0.17502,  Acormin=0.087,  Acormax=0.676, Acor_av=0.355
 F test:    Probability=1.000, F=     2.043
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.11068,  wR=   0.17369,  Acormin=0.169,  Acormax=0.736, Acor_av=0.362
 F test:    Probability=1.000, F=     2.011
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10876,  wR=   0.17131,  Acormin=0.124,  Acormax=0.798, Acor_av=0.379
 F test:    Probability=1.000, F=     2.056
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10753,  wR=   0.16394,  Acormin=0.125,  Acormax=0.877, Acor_av=0.390
 F test:    Probability=1.000, F=     2.066

Final absorption model (ne=2, no=0):
   Rint=   0.16135, Acormin=0.551, Acormax=1.599, Acor_av=0.919

Combined refinement in use
Rint:    0.38723
There are 134 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 138 pars with 9591 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.37136
Using Levenberg-Marquardt:    0.00010
New wR=   0.15340
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29652 with corrections    0.13514
Rint for all data:        0.38723 with corrections    0.25009
0 observations identified as outliers and rejected
Cycle 2
wR=   0.15340
Using Levenberg-Marquardt:    0.00001
New wR=   0.13418
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29652 with corrections    0.12280
Rint for all data:        0.38723 with corrections    0.24207
2 observations identified as outliers and rejected
Cycle 3
wR=   0.13538
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.13467
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29693 with corrections    0.12136
Rint for all data:        0.38723 with corrections    0.24062
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13467
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.13419
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29693 with corrections    0.12027
Rint for all data:        0.38723 with corrections    0.23950
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13419
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.13384
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.29693 with corrections    0.11942
Rint for all data:        0.38723 with corrections    0.23865
0 observations identified as outliers and rejected
Final wR=   0.13384
Final frame scales: Min=  0.2291 Max=  1.4022
Final absorption correction factors: Amin=  0.4718 Amax=  1.5174
10 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-1523.4244 max=88547.0391
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=9.7382 max=1142.9034
PROFFIT INFO: 26 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/3 frame:2/479
6495 reflections read from tmp file
95 reflections are rejected (91 as outliers, 4 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     97     21    204     35    161     23    100     24    269

Initial Chi^2=   1.91424
Cycle 1, Chi^2=   0.97086
Current error model SIG(F2)^2 =   1.82*(I_RAW + I_BACK)+(0.15949*<F2>)^2
Cycle 2, Chi^2=   0.99670
Current error model SIG(F2)^2 =   1.73*(I_RAW + I_BACK)+(0.16645*<F2>)^2
Cycle 3, Chi^2=   0.99862
Current error model SIG(F2)^2 =   1.70*(I_RAW + I_BACK)+(0.17174*<F2>)^2
Cycle 4, Chi^2=   0.99926
Current error model SIG(F2)^2 =   1.69*(I_RAW + I_BACK)+(0.17493*<F2>)^2
Cycle 5, Chi^2=   0.99958
Current error model SIG(F2)^2 =   1.68*(I_RAW + I_BACK)+(0.17682*<F2>)^2
Cycle 6, Chi^2=   0.99976
Current error model SIG(F2)^2 =   1.68*(I_RAW + I_BACK)+(0.17794*<F2>)^2
Cycle 7, Chi^2=   0.99986
Current error model SIG(F2)^2 =   1.67*(I_RAW + I_BACK)+(0.17860*<F2>)^2
Final Chi^2=   0.99986
Final error model SIG(F2)^2 =   1.67*(I_RAW + I_BACK)+(0.17860*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     88547-      4127           649         11525.83           6.06      99.85
      4105-      1616           649          2580.69           4.25      89.37
      1615-       984           649          1257.38           3.10      48.84
       983-       621           649           790.57           2.31      23.11
       620-       406           649           504.93           1.68       5.70
       406-       250           649           325.66           1.18       0.77
       250-       125           649           185.76           0.77       0.31
       124-        18           649            69.19           0.31       0.15
        18-      -114           649           -47.71          -0.87       0.00
      -114-     -1523           654          -287.16          -0.70       0.00
------------------------------------------------------------------------------------
     88547-     -1523          6495          1688.99           1.81      26.79
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           649          8158.27           4.02       71.80
      1.80-      1.44           649          1864.86           2.65       44.07
      1.44-      1.25           649          1908.79           2.39       37.29
      1.25-      1.14           649          1554.97           2.03       30.97
      1.14-      1.05           649          1299.12           2.28       26.19
      1.05-      0.99           649           778.15           1.41       18.80
      0.99-      0.94           649           462.49           1.25       14.48
      0.94-      0.90           649           316.94           0.40        9.55
      0.90-      0.87           649           324.55           0.94        9.40
      0.87-      0.84           654           232.99           0.70        5.50
------------------------------------------------------------------------------------
      7.34-      0.84          6495          1688.99           1.81       26.79
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           649          8158.27           4.02       71.80
      7.34-      1.44          1298          5011.57           3.33       57.94
      7.34-      1.25          1947          3977.31           3.02       51.05
      7.34-      1.14          2596          3371.72           2.77       46.03
      7.34-      1.05          3245          2957.20           2.67       42.06
      7.34-      0.99          3894          2594.03           2.46       38.19
      7.34-      0.94          4543          2289.52           2.29       34.80
      7.34-      0.90          5192          2042.95           2.05       31.64
      7.34-      0.87          5841          1852.02           1.93       29.17
      7.34-      0.84          6495          1688.99           1.81       26.79
------------------------------------------------------------------------------------
      7.34-      0.84          6495          1688.99           1.81       26.79
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:88547.039,used system gain:1.0)!

Without outlier rejection...
Rint      0.235; Rsigma      0.312:  data 6495  -> merged 940
With outlier rejection (microED)...
Rint      0.217; Rsigma      0.313:  data 6442  -> merged 940
Rejected total: 53, method 'ADD' 39, method 'SUB' 14

Completeness
direct cell (a, b, c) = (6.558, 7.971, 18.869), (alpha, beta, gamma) = (90.000, 92.815, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837296, 7.341688


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.82 -    1.89       91       95     6.37    95.79      580
   1.89 -    1.47       93       95     6.52    97.89      606
   1.46 -    1.27       93       95     6.86    97.89      638
   1.27 -    1.15       93       95     7.02    97.89      653
   1.14 -    1.06       94       95     6.83    98.95      642
   1.06 -    1.00       94       95     7.19    98.95      676
   1.00 -    0.95       94       95     6.54    98.95      615
   0.95 -    0.90       94       95     7.41    98.95      697
   0.90 -    0.87       94       95     6.87    98.95      646
   0.87 -    0.84      101      103     6.84    98.06      691
 ---------------------------------------------------------------
  18.82 -    0.84      941      958     6.85    98.23     6444
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:14:51 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.556707   7.965544  18.891601  89.9327  93.0785  90.3242 

    6442 Reflections read from file exp_7297_7296_7294.hkl

    3447 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =    7.85


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1744   1709   1773      0   2613   2298   2292   3447


N (int>3sigma) =      0    811    941    850      0   1301   1167   1186   1746


Mean intensity =    0.0   34.6   35.2   30.2    0.0   33.3   31.1   34.7   33.2


Mean int/sigma =    0.0    7.8    8.5    7.2    0.0    7.8    7.7    8.1    7.8

Lattice type: I chosen          Volume:       985.23

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.5000  0.5000  0.5000

Unitcell:       6.557    7.966   10.604  112.02  105.02   90.32 

Niggli form:     a.a =    42.990      b.b =    63.450      c.c =   112.448
                 b.c =   -31.666      a.c =   -18.021      a.b =    -0.296 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.301    MONOCLINIC I-lattice R(int) = 0.345 [  2935] Vol =    985.2
Cell:    6.557   7.966  18.892   90.07   93.08   89.68    Volume:       985.23
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.292 [  2592] Vol =    492.6
Cell:    6.557   7.966  10.604  112.02  105.02   90.32    Volume:       492.61
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1744   1709   1773      0   2613   2302   2302   3447


N (int>3sigma) =      0    811    941    850      0   1301   1168   1189   1746


Mean intensity =    0.0   34.6   35.2   30.2    0.0   33.3   32.0   33.3   33.2


Mean int/sigma =    0.0    7.8    8.5    7.2    0.0    7.8    7.8    7.8    7.8


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.075 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N       104   197    74
 N I>3s   51     5    56
 <I>    66.3   1.0 129.5
 <I/s>  16.1   0.3  22.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.338     2314        6.557 7.966 18.892  90.07 93.08 89.68
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.338     2314        20.327 7.966 6.557  89.68 111.87 90.17
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.341     2428        18.892 7.966 20.327  90.17 161.21 89.93
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.341     2780        6.557 7.966 18.892  90.07 93.08 89.68
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.341     2780        20.327 7.966 6.557  89.68 111.87 90.17
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.345     2935        18.892 7.966 20.327  90.17 161.21 89.93

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7297_7296_7294 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.556707   7.965544  18.891601  90.0673  93.0785  89.6758
ZERR   14.00   0.002506   0.003932   0.006331   0.0345   0.0379   0.0393
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_7296_7294.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5582 7.9714 18.8687 90.0000 92.8154 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 6478,
number of exluded refl during loading tmp file: 17 and computing M\ISYM: 0
number of batches: 1328
Resolution range: ( 7.336 - 0.834)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     65998-     3927      670      659        94       7.0       11291.84       5.86    0.116    0.049    0.132
      3927-     1472      705      688        94       7.3        2355.06       3.97    0.219    0.087    0.251
      1472-      817      726      717        94       7.6        1065.82       2.69    0.324    0.127    0.386
       817-      523      635      629        94       6.7         663.09       2.01    0.445    0.188    0.543
       523-      353      639      632        94       6.7         431.14       1.41    0.533    0.219    0.639
       353-      218      656      655        94       7.0         274.60       0.89    0.742    0.296    0.993
       218-      129      667      666        94       7.1         171.63       0.57    0.838    0.327    1.304
       129-       64      675      675        94       7.2          97.36      -0.13    0.952    0.381    2.386
        64-       -3      619      618        94       6.6          30.54       0.10    0.990    0.417    6.418
        -3-     -531      503      503        94       5.4         -81.95      -0.19    0.923    0.441    0.000
-----------------------------------------------------------------------------------------------------------------
     65998-     -531     6495     6442       940       6.9        1684.71       1.79    0.217    0.089    0.256
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      597      590       91                6.5        8585.51      3.98     0.125    0.053    0.145    0.978
  1.88- 1.46      619      604       93                6.5        1993.77      2.65     0.195    0.083    0.249    0.948
  1.46- 1.27      644      636       93                6.8        2086.63      2.58     0.214    0.089    0.262    0.952
  1.27- 1.14      658      651       93                7.0        1537.97      2.02     0.240    0.098    0.247    0.986
  1.14- 1.06      657      648       94                6.9        1293.37      2.25     0.264    0.107    0.332    0.970
  1.06- 1.00      668      666       94                7.1         817.61      1.52     0.335    0.132    0.460    0.947
  1.00- 0.95      627      625       94                6.6         471.40      1.24     0.469    0.192    0.717    0.803
  0.95- 0.90      689      689       94                7.3         303.84      0.39     0.583    0.226    0.887    0.725
  0.90- 0.87      646      646       94                6.9         341.58      0.99     0.535    0.214    0.785    0.772
  0.87- 0.84      690      687      100                6.9         214.90      0.66     0.642    0.253    1.176    0.736
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     6495     6442      940                6.9        1684.71      1.79     0.217    0.089    0.256    0.981
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      590       95       91    95.8        6.5        8585.51     11.11     0.125    0.053    0.145    0.978
  1.88- 1.46      604       95       93    97.9        6.5        1993.77      6.99     0.195    0.083    0.249    0.948
  1.46- 1.27      636       95       93    97.9        6.8        2086.63      6.88     0.214    0.089    0.262    0.952
  1.27- 1.14      651       95       93    97.9        7.0        1537.97      5.36     0.240    0.098    0.247    0.986
  1.14- 1.06      648       95       94    98.9        6.9        1293.37      6.00     0.264    0.107    0.332    0.970
  1.06- 1.00      666       95       94    98.9        7.1         817.61      4.11     0.335    0.132    0.460    0.947
  1.00- 0.95      625       95       94    98.9        6.6         471.40      3.28     0.469    0.192    0.717    0.803
  0.95- 0.90      689       95       94    98.9        7.3         303.84      2.38     0.583    0.226    0.887    0.725
  0.90- 0.87      646       95       94    98.9        6.9         341.58      2.74     0.535    0.214    0.785    0.772
  0.87- 0.84      687      102      100    98.0        6.9         214.90      1.76     0.642    0.253    1.176    0.736
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     6442      957      940    98.2        6.9        1684.71      4.96     0.217    0.089    0.256    0.981
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7297/exp_7297_7296_7294_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 12:30:53 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.51, y0: 193.35, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\bup\exp_7297_Thu-Sep-19-12-30-53-2024.CAP_shape')
