Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.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_7299\exp_7299.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
   No constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  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:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  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 365 obs out of 391 (total:391,skipped:0) (93.35%)
    unit cell:
       6.549(3)  8.035(3) 18.892(8)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5618(13)  8.015(4) 18.897(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 13:07:57 2032)!
XX PMD2
Merging .rrpprof files...
Adding file exp_7299_auto.rrpprof - 5501 reflections
5501 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof: 5501 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8004
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: 8090 in range of which 2190 unique 
XX FINDMISSINGHKL INFO: From 5501 read reflections 5501 in range created 1959 unique 
XX FINDMISSINGHKL INFO: From 2190 theoretical reflections 231 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.89
PROFFITMERGECOMPLETNESS FINISHED
PEAK EXTRACT INFO: Started at Thu Sep 19 13:08:11 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 52 skipped due to low intensity
PEAK EXTRACT INFO: 32 skipped due to odd profile size
PEAK EXTRACT INFO: 445 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakextract_1"
PEAK EXTRACT INFO: 445 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakextract_1"
PEAK EXTRACT INFO: 445 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 13:08:27 2024
445 peak locations are merged to 444 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 444 unindexed peaks to the CrysAlis peak table (444 with profile info)

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

UM TTT INFO: random number seed 1726744107!
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:   1 382(sub) 423(all), mI(41, 2)    6.56    8.03   18.87  89.70  93.34  90.09 pr:    495.58, r:     991.16
UM TTTSOLUTION  2:   2 366(sub) 422(all), aP(31, 0)   13.83   14.60   15.71  69.69  88.77  87.51 pr:   2972.67, r:    2972.67
UM TTTSOLUTION  3:   3 392(sub) 410(all), mC(39, 2)   19.61    8.02   13.11  89.91 106.16  89.76 pr:    990.58, r:    1981.17
UM TTTSOLUTION  4:   4 370(sub) 410(all), mC(39, 2)   19.61    8.02   19.67  89.90 106.17  89.76 pr:   1485.92, r:    2971.84
UM TTTSOLUTION  5:   5 353(sub) 410(all), mI(39, 2)   18.86    8.02   32.79  90.08  93.32  89.74 pr:   2475.35, r:    4950.70
UM TTTSOLUTION  6:   6 378(sub) 403(all), mC(41, 2)   37.73   16.04    6.56  90.09  93.34  89.71 pr:   1981.30, r:    3962.60
Peak table: 444(sub) 444(all)
Best cell:   382 indexed, Niggli mI(41, 2):     6.56     8.03    18.87    89.70    93.34    90.09 prim:    495.58, red:     991.16
UM TTTSOLUTION  1:   7 382(sub) 423(all), mI(41, 2)    6.56    8.03   18.87  89.70  93.34  90.09 pr:    495.58, r:     991.16
UM TTTSOLUTION  2:   8 366(sub) 422(all), aP(31, 0)   13.83   14.60   15.71  69.69  88.77  87.51 pr:   2972.67, r:    2972.67
UM TTTSOLUTION  3:   9 392(sub) 410(all), mC(39, 2)   19.61    8.02   13.11  89.91 106.16  89.76 pr:    990.58, r:    1981.17
UM TTTSOLUTION  4:  10 370(sub) 410(all), mC(39, 2)   19.61    8.02   19.67  89.90 106.17  89.76 pr:   1485.92, r:    2971.84
UM TTTSOLUTION  5:  11 353(sub) 410(all), mI(39, 2)   18.86    8.02   32.79  90.08  93.32  89.74 pr:   2475.35, r:    4950.70
UM TTTSOLUTION  6:  12 378(sub) 403(all), mC(41, 2)   37.73   16.04    6.56  90.09  93.34  89.71 pr:   1981.30, r:    3962.60
Peak table: 444(sub) 444(all)
Best cell:   382 indexed, Niggli mI(41, 2):     6.56     8.03    18.87    89.70    93.34    90.09 prim:    495.58, red:     991.16
UM TTTSOLUTION  1:  13 382(sub) 423(all), mI(41, 2)    6.56    8.03   18.87  89.70  93.34  90.09 pr:    495.58, r:     991.16
UM TTTSOLUTION  2:  14 366(sub) 422(all), aP(31, 0)   13.83   14.60   15.71  69.69  88.77  87.51 pr:   2972.67, r:    2972.67
UM TTTSOLUTION  3:  15 392(sub) 410(all), mC(39, 2)   19.61    8.02   13.11  89.91 106.16  89.76 pr:    990.58, r:    1981.17
UM TTTSOLUTION  4:  16 370(sub) 410(all), mC(39, 2)   19.61    8.02   19.67  89.90 106.17  89.76 pr:   1485.92, r:    2971.84
UM TTTSOLUTION  5:  17 353(sub) 410(all), mI(39, 2)   18.86    8.02   32.79  90.08  93.32  89.74 pr:   2475.35, r:    4950.70
UM TTTSOLUTION  6:  18 378(sub) 403(all), mC(41, 2)   37.73   16.04    6.56  90.09  93.34  89.71 pr:   1981.30, r:    3962.60
Peak table: 444(sub) 444(all)
Best cell:   382 indexed, Niggli mI(41, 2):     6.56     8.03    18.87    89.70    93.34    90.09 prim:    495.58, red:     991.16
UM TTTSOLUTION  1:  19 382(sub) 423(all), mI(41, 2)    6.56    8.03   18.87  89.70  93.34  90.09 pr:    495.58, r:     991.16
UM TTTSOLUTION  2:  20 366(sub) 422(all), aP(31, 0)   13.83   14.60   15.71  69.69  88.77  87.51 pr:   2972.67, r:    2972.67
UM TTTSOLUTION  3:  21 392(sub) 410(all), mC(39, 2)   19.61    8.02   13.11  89.91 106.16  89.76 pr:    990.58, r:    1981.17
UM TTTSOLUTION  4:  22 370(sub) 410(all), mC(39, 2)   19.61    8.02   19.67  89.90 106.17  89.76 pr:   1485.92, r:    2971.84
UM TTTSOLUTION  5:  23 353(sub) 410(all), mI(39, 2)   18.86    8.02   32.79  90.08  93.32  89.74 pr:   2475.35, r:    4950.70
UM TTTSOLUTION  6:  24 378(sub) 403(all), mC(41, 2)   37.73   16.04    6.56  90.09  93.34  89.71 pr:   1981.30, r:    3962.60
Peak table: 444(sub) 444(all)
Best cell:   382 indexed, Niggli mI(41, 2):     6.56     8.03    18.87    89.70    93.34    90.09 prim:    495.58, red:     991.16
Make subset: 0.00001
Make T-vectors: 0.02174
Make unit cell: 0.08137
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 423 obs out of 444 (total:444,skipped:0) (95.27%)
   UB - matrix:
       0.002524    0.002397   -0.002111   (  0.000000    0.000000    0.000000 )
       0.002366   -0.002352   -0.000331   (  0.000000    0.000000    0.000000 )
      -0.001980   -0.000484   -0.001593   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  8.022(3) 10.577(4)       
      67.95(3)  75.01(3)  89.90(3)  
      V = 495.3(3) 
UB fit with 423 obs out of 444 (total:444,skipped:0) (95.27%)
   UB - matrix:
       0.002524    0.002398   -0.002111   (  0.000001    0.000001    0.000001 )
       0.002365   -0.002354   -0.000331   (  0.000001    0.000001    0.000001 )
      -0.001980   -0.000484   -0.001593   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  8.022(3) 10.577(4)       
      67.95(3)  75.01(3)  89.90(3)  
      V = 495.3(3) 
UB fit with 423 obs out of 444 (total:444,skipped:0) (95.27%)
   UB - matrix:
       0.002524    0.002398   -0.002111   (  0.000001    0.000001    0.000001 )
       0.002365   -0.002354   -0.000331   (  0.000001    0.000001    0.000001 )
      -0.001980   -0.000484   -0.001593   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  8.022(3) 10.577(4)       
      67.95(3)  75.01(3)  89.90(3)  
      V = 495.3(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 423 obs out of 444 (total:444,skipped:0) (95.27%)
   UB - matrix:
       0.002524    0.002398   -0.002111   (  0.000001    0.000001    0.000001 )
       0.002365   -0.002354   -0.000331   (  0.000001    0.000001    0.000001 )
      -0.001980   -0.000484   -0.001593   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  8.022(3) 10.577(4)       
      67.95(3)  75.01(3)  89.90(3)  
      V = 495.3(3) 
   No constraint
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5571(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.7(5) 
    unit cell:
       6.5588(11)  8.016(3)  18.873(5)       
      90.0        93.233(15) 90.0      
      V = 990.7(5) 
um TTT end at 0.329471 seconds
UB fit with 423 obs out of 444 (total:444,skipped:0) (95.27%)
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
       6.5571(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.7(5) 
   No constraint
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5571(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.7(5) 
    unit cell:
       6.5588(11)  8.016(3)  18.873(5)       
      90.0        93.233(15) 90.0      
      V = 990.7(5) 
OTKP changes: 405 1 1 1 
Cycle   1 - Res:     0.025099, da=0.023564, sx=0.000679, sy=0.000892, h=0.003001, k=0.007374, l=0.003168, LM=0.000000
Cycle   2 - Res:     0.026641, da=0.025259, sx=0.000657, sy=0.000875, h=0.003115, k=0.007116, l=0.003188, LM=0.000000
L.-M. par. = 0.00010
Cycle   3 - Res:     0.026648, da=0.025267, sx=0.000657, sy=0.000875, h=0.003115, k=0.007116, l=0.003188, LM=0.000100
Cycle   4 - Res:     0.026648, da=0.025267, sx=0.000657, sy=0.000875, h=0.003115, k=0.007116, l=0.003188, LM=0.000010
Cycle   5 - Res:     0.026648, da=0.025267, sx=0.000657, sy=0.000875, h=0.003115, k=0.007116, l=0.003188, 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     387.569152    387.504470      -0.0646817     6.57315e-05  1
Det. Offset Y     192.777158    192.771348     -0.00580955     6.57483e-05  1
Det. Rot. X         3.346166      3.308538      -0.0376279     9.27383e-05  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      36.496224     36.517940       0.0217157     0.000118057  1
Cryst. Rot. Y      46.387181     46.352333       -0.034848     0.000101005  1
Cryst. Rot. Z     123.722561    123.709556       -0.013005     8.61221e-05  1
Rec. latt. a*       0.152766      0.152752    -1.40224e-05      1.5348e-07  1
Rec. latt. b*       0.124652      0.124681      2.9364e-05      1.9016e-07  1
Rec. latt. c*       0.053099      0.053103     4.88783e-06     6.94434e-08  1
Rec. latt. al*     90.276235     90.276834     0.000599292     0.000112252  1
Rec. latt. be*     86.660331     86.668368      0.00803747     9.48343e-05  1
Rec. latt. ga*     89.917771     89.923168      0.00539633     0.000103727  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:
      -0.001469    0.001343    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002201   -0.002519    0.000165   (  0.000001    0.000001    0.000000 )
       0.002774   -0.001282    0.000797   (  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:
      -0.001469    0.001343    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002201   -0.002519    0.000165   (  0.000001    0.000001    0.000000 )
       0.002774   -0.001282    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5576(19)  8.021(2) 18.863(5)       
      89.72(2)    93.33(2)  90.09(2)  
      V = 990.4(5) 
    unit cell:
       6.5585(11)  8.014(3)  18.874(5)       
      90.0        93.234(16) 90.0      
      V = 990.4(5) 
   No constraint
   UB - matrix:
      -0.001469    0.001343    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002201   -0.002519    0.000165   (  0.000001    0.000001    0.000000 )
       0.002774   -0.001282    0.000797   (  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:
      -0.001469    0.001343    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002201   -0.002519    0.000165   (  0.000001    0.000001    0.000000 )
       0.002774   -0.001282    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5576(19)  8.021(2) 18.863(5)       
      89.72(2)    93.33(2)  90.09(2)  
      V = 990.4(5) 
    unit cell:
       6.5585(11)  8.014(3)  18.874(5)       
      90.0        93.234(16) 90.0      
      V = 990.4(5) 
   No constraint
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5571(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.7(5) 
    unit cell:
       6.5588(11)  8.016(3)  18.873(5)       
      90.0        93.233(15) 90.0      
      V = 990.7(5) 
Cycle   1 - Res:     0.025099, da=0.023564, sx=0.000679, sy=0.000892, h=0.003001, k=0.007374, l=0.003168, LM=0.000000
Cycle   2 - Res:     0.025010, da=0.023523, sx=0.000661, sy=0.000891, h=0.003086, k=0.007164, l=0.003178, LM=0.000000
Cycle   3 - Res:     0.025010, da=0.023523, sx=0.000661, sy=0.000891, h=0.003086, k=0.007164, l=0.003178, LM=0.000000
Cycle   4 - Res:     0.025010, da=0.023523, sx=0.000661, sy=0.000891, h=0.003086, k=0.007164, l=0.003178, 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     387.569152    387.504390      -0.0647623      6.1616e-05  1
Det. Offset Y     192.777158    192.771739     -0.00541875     6.16255e-05  1
Det. Rot. X         3.346166      3.346166               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      36.496224     36.496940     0.000715626     9.95129e-05  1
Cryst. Rot. Y      46.387181     46.386511    -0.000670383     5.22266e-05  1
Cryst. Rot. Z     123.722561    123.721743    -0.000817879     7.57066e-05  1
Rec. latt. a*       0.152766      0.152768     1.61415e-06      1.3926e-07  1
Rec. latt. b*       0.124652      0.124662     1.05231e-05     1.72858e-07  1
Rec. latt. c*       0.053099      0.053099     3.85254e-07     6.41798e-08  1
Rec. latt. al*     90.276235     90.275346    -0.000888707      0.00010518  1
Rec. latt. be*     86.660331     86.660430     9.92287e-05     8.69821e-05  1
Rec. latt. ga*     89.917771     89.914297     -0.00347481     9.50627e-05  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5570(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.6(5) 
    unit cell:
       6.5588(11)  8.015(3)  18.875(5)       
      90.0        93.234(16) 90.0      
      V = 990.6(5) 
   No constraint
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5570(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.6(5) 
    unit cell:
       6.5588(11)  8.015(3)  18.875(5)       
      90.0        93.234(16) 90.0      
      V = 990.6(5) 
   No constraint
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5570(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.6(5) 
    unit cell:
       6.5588(11)  8.015(3)  18.875(5)       
      90.0        93.234(16) 90.0      
      V = 990.6(5) 
   No constraint
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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 423 obs out of 444 (total:444,skipped:0) (95.27%)
    unit cell:
       6.5570(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.6(5) 
    unit cell:
       6.5588(11)  8.015(3)  18.875(5)       
      90.0        93.234(16) 90.0      
      V = 990.6(5) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.77, 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_7299\exp_7299.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\bup\exp_7299_Thu-Sep-19-13-08-31-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
251 peak differences on 289 frames put into peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.77, 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_7299\exp_7299.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\bup\exp_7299_Thu-Sep-19-13-08-34-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12825.0, Ph:7563.0, V:5352.0;  
MEMORY INFO: Process info - Handles: 1489, Memory: PF:394.2,peak PF: 515.3, WS: 344.6, peak WS: 464.9
MEMORY INFO: RED G:6.5,H:0.9 (#1009),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_7299\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\csdsearches_Rigaku\*.*)
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 13:08:43 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
       6.5570(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.6(5) 
    unit cell:
       6.5588(11)  8.015(3)  18.875(5)       
      90.0        93.234(16) 90.0      
      V = 990.6(5) 
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_7299\plots_red\exp_7299_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.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 13:08:43 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001468    0.001342    0.001056   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002520    0.000165   (  0.000001    0.000001    0.000000 )
       0.002776   -0.001280    0.000797   (  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:
       6.5570(19)  8.022(2) 18.865(5)       
      89.72(2)    93.34(2)  90.10(2)  
      V = 990.6(5) 
    unit cell:
       6.5588(11)  8.015(3)  18.875(5)       
      90.0        93.234(16) 90.0      
      V = 990.6(5) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-63.000 - 63.000,504 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: 3036 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_7299\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=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
74 of 561 peaks identified as outliers and rejected
487 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
487 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
487 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.34- 2.78  |        49    |    0.038 ( 0.008)   |    0.038 ( 0.009)   |    1.073 ( 0.309)   |
  2.77- 2.17  |        49    |    0.037 ( 0.005)   |    0.038 ( 0.010)   |    0.893 ( 0.287)   |
  2.15- 1.88  |        49    |    0.038 ( 0.005)   |    0.037 ( 0.005)   |    0.878 ( 0.247)   |
  1.88- 1.63  |        49    |    0.037 ( 0.006)   |    0.037 ( 0.007)   |    0.884 ( 0.325)   |
  1.62- 1.46  |        49    |    0.037 ( 0.006)   |    0.037 ( 0.007)   |    0.841 ( 0.313)   |
  1.46- 1.29  |        49    |    0.041 ( 0.010)   |    0.037 ( 0.011)   |    0.784 ( 0.334)   |
  1.29- 1.17  |        49    |    0.040 ( 0.010)   |    0.037 ( 0.007)   |    0.773 ( 0.340)   |
  1.17- 1.04  |        49    |    0.040 ( 0.007)   |    0.038 ( 0.012)   |    0.764 ( 0.294)   |
  1.04- 0.91  |        49    |    0.042 ( 0.010)   |    0.034 ( 0.009)   |    0.649 ( 0.284)   |
  0.91- 0.80  |        46    |    0.041 ( 0.019)   |    0.040 ( 0.015)   |    0.702 ( 0.383)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.34- 0.80  |       487    |    0.039 ( 0.010)   |    0.037 ( 0.010)   |    0.825 ( 0.333)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
UB fit with 484 obs out of 487 (total:487,skipped:0) (99.38%)
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001282    0.000797   (  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:
       6.5560(14)  8.0236(19) 18.872(3)        
      89.687(17)  93.371(16)  90.057(18) 
      V = 991.0(4) 
OTKP changes: 485 1 1 1 
OTKP changes: 485 1 1 1 
OTKP changes: 485 1 1 1 
OTKP changes: 485 1 1 1 
   No constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000000    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  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:
      -0.001468    0.001343    0.001055   (  0.000000    0.000000    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  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 484 obs out of 487 (total:487,skipped:0) (99.38%)
    unit cell:
       6.5559(14)  8.0243(18) 18.871(3)        
      89.684(16)  93.364(16)  90.057(18) 
      V = 991.0(3) 
    unit cell:
       6.5628(15)  8.008(5) 18.886(7)       
      90.0        93.23(2)  90.0      
      V = 991.0(7) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 63.000,504 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: 3035 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 484 obs out of 487 (total:487,skipped:0) (99.38%)
    unit cell:
       6.5559(14)  8.0243(18) 18.871(3)        
      89.684(16)  93.364(16)  90.057(18) 
      V = 991.0(3) 
    unit cell:
       6.5628(15)  8.008(5) 18.886(7)       
      90.0        93.23(2)  90.0      
      V = 991.0(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 484 obs out of 487 (total:487,skipped:0) (99.38%)
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_7299\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=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
72 of 564 peaks identified as outliers and rejected
492 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
492 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
492 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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- 2.73  |        49    |    0.038 ( 0.006)   |    0.037 ( 0.003)   |    1.014 ( 0.253)   |
  2.72- 2.14  |        49    |    0.037 ( 0.005)   |    0.038 ( 0.010)   |    0.865 ( 0.256)   |
  2.11- 1.86  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.006)   |    0.891 ( 0.244)   |
  1.86- 1.63  |        49    |    0.037 ( 0.006)   |    0.037 ( 0.007)   |    0.886 ( 0.319)   |
  1.63- 1.46  |        49    |    0.038 ( 0.006)   |    0.037 ( 0.009)   |    0.802 ( 0.311)   |
  1.46- 1.29  |        49    |    0.039 ( 0.008)   |    0.036 ( 0.006)   |    0.771 ( 0.277)   |
  1.29- 1.17  |        49    |    0.039 ( 0.010)   |    0.038 ( 0.015)   |    0.758 ( 0.355)   |
  1.17- 1.05  |        49    |    0.040 ( 0.009)   |    0.038 ( 0.013)   |    0.793 ( 0.292)   |
  1.05- 0.93  |        49    |    0.044 ( 0.013)   |    0.034 ( 0.010)   |    0.691 ( 0.278)   |
  0.92- 0.80  |        51    |    0.039 ( 0.015)   |    0.036 ( 0.010)   |    0.690 ( 0.358)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.38- 0.80  |       492    |    0.039 ( 0.009)   |    0.037 ( 0.009)   |    0.816 ( 0.312)   |

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  |        49    |    0.038 ( 0.006)   |    0.037 ( 0.003)   |    1.014 ( 0.253)   |
  0.5- 0.7  |        49    |    0.037 ( 0.005)   |    0.038 ( 0.010)   |    0.865 ( 0.256)   |
  0.7- 0.8  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.006)   |    0.890 ( 0.244)   |
  0.8- 0.9  |        49    |    0.038 ( 0.006)   |    0.037 ( 0.007)   |    0.887 ( 0.318)   |
  0.9- 1.0  |        49    |    0.038 ( 0.006)   |    0.037 ( 0.009)   |    0.811 ( 0.307)   |
  1.0- 1.1  |        49    |    0.039 ( 0.008)   |    0.036 ( 0.006)   |    0.764 ( 0.282)   |
  1.1- 1.2  |        49    |    0.040 ( 0.012)   |    0.039 ( 0.015)   |    0.769 ( 0.370)   |
  1.2- 1.4  |        49    |    0.039 ( 0.007)   |    0.038 ( 0.012)   |    0.781 ( 0.273)   |
  1.4- 1.5  |        49    |    0.044 ( 0.013)   |    0.034 ( 0.010)   |    0.691 ( 0.278)   |
  1.6- 1.8  |        51    |    0.039 ( 0.015)   |    0.036 ( 0.010)   |    0.690 ( 0.358)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       492    |    0.039 ( 0.009)   |    0.037 ( 0.009)   |    0.816 ( 0.312)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0756 b=0.92
 e2 dimension: a=-0.0265 b=1.03
 e3 dimension: a=-0.2858 b=1.29

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       183 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      8685 lp-corr:        64
Maximum peak integral for reflections I/sig<=  10000 - raw:     15016 lp-corr:        65
PROFFITPEAK - Finished at Thu Sep 19 13:08:48 2024
PROFFITMAIN - Started at Thu Sep 19 13:08:48 2024
OTKP changes: 491 1 1 1 
OTKP changes: 491 1 1 1 
OTKP changes: 491 1 1 1 
OTKP changes: 491 1 1 1 
   No constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  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:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  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 491 obs out of 492 (total:492,skipped:0) (99.80%)
    unit cell:
       6.5559(15)  8.0241(19) 18.871(3)        
      89.688(17)  93.369(17)  90.067(19) 
      V = 991.0(4) 
    unit cell:
       6.5617(15)  8.012(5) 18.880(7)       
      90.0        93.25(2)  90.0      
      V = 991.0(7) 

*** 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_7299\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: (-63.000 - 63.000,504 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: 3108 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 491 obs out of 492 (total:492,skipped:0) (99.80%)
    unit cell:
       6.5559(15)  8.0241(19) 18.871(3)        
      89.688(17)  93.369(17)  90.067(19) 
      V = 991.0(4) 
    unit cell:
       6.5617(15)  8.012(5) 18.880(7)       
      90.0        93.25(2)  90.0      
      V = 991.0(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 491 obs out of 492 (total:492,skipped:0) (99.80%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003835    0.000003    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    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:
       0.003835    0.000003    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    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 491 obs out of 492 (total:492,skipped:0) (99.80%)
    unit cell:
       6.5558(11)  8.024(2)  18.871(3)        
      89.687(18)  93.366(15) 90.066(19) 
      V = 990.9(4) 
    unit cell:
       6.5618(15)  8.011(5) 18.880(7)       
      90.0        93.25(2)  90.0      
      V = 990.9(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 35 reflections under beam stop or inside a detector rejection region
 55 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003835    0.000003    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    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:
       0.003835    0.000003    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    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 491 obs out of 492 (total:492,skipped:0) (99.80%)
    unit cell:
       6.5558(11)  8.024(2)  18.871(3)        
      89.687(18)  93.366(15) 90.066(19) 
      V = 990.9(4) 
    unit cell:
       6.5618(15)  8.011(5) 18.880(7)       
      90.0        93.25(2)  90.0      
      V = 990.9(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Discarded reflections:
 35 reflections under beam stop or inside a detector rejection region
 55 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.rrpprof
2758 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 13:08:51 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
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: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
26 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-112.0000 max=18480.0000
PROFFIT INFO: signal sum lp corr: min=-0.4417 max=68.2439
PROFFIT INFO: background sum: min=3.0000 max=3188.0000
PROFFIT INFO: background sum sig2: min=46.0000 max=3250.0000
PROFFIT INFO: num of signal pixels: min=46 max=329
PROFFIT INFO: Inet: min=-276.2051 max=68243.8672
PROFFIT INFO: sig(Inet): min=7.0968 max=725.0660
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=127.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      513    1033    1451    1714    1870    2236    2454    2632    2708    2726    2726
Percent     18.8    37.9    53.2    62.9    68.6    82.0    90.0    96.6    99.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2758    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         2758    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68244-      3592           272         11772.33          32.16     100.00
      3576-      1284           272          2040.83          10.40     100.00
      1282-       641           272           915.24           5.78     100.00
       641-       367           272           486.74           3.63      62.50
       366-       211           272           278.26           2.22       7.35
       210-       122           272           167.98           1.47       1.10
       122-        57           272            87.26           0.89       0.37
        57-        18           272            34.28           0.39       0.37
        18-       -41           272           -19.76          -0.24       0.00
       -41-      -276           278           -85.29          -0.98       0.00
------------------------------------------------------------------------------------
     68244-      -276          2726          1564.15           5.56      37.09
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           272          8556.35          25.13       84.93
      1.72-      1.39           272          2207.30           8.84       62.87
      1.39-      1.21           272          1393.95           5.46       49.26
      1.21-      1.10           272          1325.59           5.05       43.75
      1.10-      1.02           272           844.38           3.28       34.93
      1.02-      0.96           272           448.95           2.40       29.04
      0.96-      0.91           272           297.30           1.69       21.32
      0.91-      0.87           272           289.65           1.86       23.53
      0.87-      0.84           272           145.40           0.93        8.46
      0.84-      0.80           278           163.52           1.03       13.31
------------------------------------------------------------------------------------
      7.37-      0.80          2726          1564.15           5.56       37.09
 
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_7299\plots_red\exp_7299_absscale.dat
Started at Thu Sep 19 13:08:51 2024
Sorting 2726 observations
198 unique observations with >     7.00 F2/sig(F2)
2726 observations in 1 runs
Run #  start #  end #  total #
    1       1     502     502
Total number of frames 502
Maximum number of 198 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2726 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
562 observations >     7.00 F2/sig(F2)
562 observations in 1 runs
Run #  start #  end #  total #
    1       0     166     167
Total number of frames 167
Frame #97 of 167 skipped from refinement
Frame #120 of 167 skipped from refinement
Frame #124 of 167 skipped from refinement
Frame #126 of 167 skipped from refinement
Frame #142 of 167 skipped from refinement
Frame #149 of 167 skipped from refinement
Frame #150 of 167 skipped from refinement
Frame #151 of 167 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 562 removed 51 = 511, unique = 193)
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)
 
511 observations in 1 runs
Run #  start #  end #  total #
    1       0     166     167
Total number of frames 167
Frame #2 of 167 skipped from refinement
Frame #95 of 167 skipped from refinement
Frame #97 of 167 skipped from refinement
Frame #120 of 167 skipped from refinement
Frame #124 of 167 skipped from refinement
Frame #126 of 167 skipped from refinement
Frame #142 of 167 skipped from refinement
Frame #143 of 167 skipped from refinement
Frame #149 of 167 skipped from refinement
Frame #150 of 167 skipped from refinement
Frame #151 of 167 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
193 unique data precomputed (should be 193)
193 unique data with 511 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 511 removed 0 = 511, unique = 193)
193 unique data precomputed (should be 193)
193 unique data with 511 observations
RMS deviation of equivalent data = 0.15206
Rint = 0.10682
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10430,  wR=   0.16594
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.10361,  wR=   0.16315,  Acormin=0.639,  Acormax=0.767, Acor_av=0.723
 F test:    Probability=0.000, F=     0.997
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10315,  wR=   0.16173,  Acormin=0.619,  Acormax=0.819, Acor_av=0.727
 F test:    Probability=0.000, F=     0.997
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10275,  wR=   0.15815,  Acormin=0.586,  Acormax=1.129, Acor_av=0.739
 F test:    Probability=0.000, F=     0.985
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10218,  wR=   0.15514,  Acormin=0.513,  Acormax=1.223, Acor_av=0.753
 F test:    Probability=0.000, F=     0.986
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.10021,  wR=   0.15246,  Acormin=0.536,  Acormax=1.267, Acor_av=0.757
 F test:    Probability=0.503, F=     1.001
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008

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:    0.17382
There are 156 active scales (one needs to be fixed)
Refinement control: frame scale #145 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 160 pars with 12880 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.15206
Using Levenberg-Marquardt:    0.00010
New wR=   0.13407
There are 9 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10682 with corrections    0.09862
Rint for all data:        0.17382 with corrections    0.16828
0 observations identified as outliers and rejected
Cycle 2
wR=   0.13407
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
New wR=   0.13322
There are 9 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10682 with corrections    0.09895
Rint for all data:        0.17382 with corrections    0.16877
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13322
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13311
There are 9 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10682 with corrections    0.09881
Rint for all data:        0.17382 with corrections    0.16867
Final wR=   0.13311
Final frame scales: Min=  0.9237 Max=  1.3953
Final absorption correction factors: Amin=  0.8900 Amax=  1.1429
PROFFIT INFO: Inet (after scale3 abspack): min=-313.0243 max=79468.2734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=8.2594 max=832.9422

******************************************************************************
*                 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_7299\exp_7299.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/503
2726 reflections read from tmp file
86 reflections are rejected (56 as outliers, 30 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    536     60    347

Initial Chi^2=   3.02668
Cycle 1, Chi^2=   0.94758
Current error model SIG(F2)^2 =   3.24*(I_RAW + I_BACK)+(0.13824*<F2>)^2
Cycle 2, Chi^2=   1.00083
Current error model SIG(F2)^2 =   3.16*(I_RAW + I_BACK)+(0.12224*<F2>)^2
Cycle 3, Chi^2=   1.00096
Current error model SIG(F2)^2 =   3.20*(I_RAW + I_BACK)+(0.11711*<F2>)^2
Cycle 4, Chi^2=   1.00045
Current error model SIG(F2)^2 =   3.22*(I_RAW + I_BACK)+(0.11496*<F2>)^2
Cycle 5, Chi^2=   1.00020
Current error model SIG(F2)^2 =   3.22*(I_RAW + I_BACK)+(0.11405*<F2>)^2
Cycle 6, Chi^2=   1.00008
Current error model SIG(F2)^2 =   3.23*(I_RAW + I_BACK)+(0.11367*<F2>)^2
Final Chi^2=   1.00008
Final error model SIG(F2)^2 =   3.23*(I_RAW + I_BACK)+(0.11367*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     79468-      3526           272         11709.44           7.76     100.00
      3512-      1242           272          1998.38           4.73      97.79
      1237-       643           272           879.77           2.98      40.07
       643-       352           272           479.07           1.90       5.15
       351-       212           272           272.37           1.24       1.84
       212-       122           272           166.25           0.82       0.00
       122-        57           272            87.99           0.51       0.37
        57-        18           272            34.32           0.21       0.00
        18-       -43           272           -20.54          -0.11       0.00
       -43-      -313           278           -86.16          -0.39       0.00
------------------------------------------------------------------------------------
     79468-      -313          2726          1548.48           1.96      24.47
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           272          8761.11           5.84       78.68
      1.72-      1.39           272          2190.07           3.39       47.79
      1.39-      1.21           272          1323.35           2.38       33.82
      1.21-      1.10           272          1231.28           2.18       28.31
      1.10-      1.02           272           751.51           1.53       18.75
      1.02-      0.96           272           421.75           1.23       14.71
      0.96-      0.91           272           280.96           0.92        9.56
      0.91-      0.87           272           268.04           1.01       10.29
      0.87-      0.84           272           140.29           0.55        1.10
      0.84-      0.80           278           147.38           0.59        2.16
------------------------------------------------------------------------------------
      7.37-      0.80          2726          1548.48           1.96       24.47
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           272          8761.11           5.84       78.68
      7.37-      1.39           544          5475.59           4.61       63.24
      7.37-      1.21           816          4091.51           3.87       53.43
      7.37-      1.10          1088          3376.45           3.45       47.15
      7.37-      1.02          1360          2851.46           3.06       41.47
      7.37-      0.96          1632          2446.51           2.76       37.01
      7.37-      0.91          1904          2137.15           2.50       33.09
      7.37-      0.87          2176          1903.51           2.31       30.24
      7.37-      0.84          2448          1707.59           2.11       27.00
      7.37-      0.80          2726          1548.48           1.96       24.47
------------------------------------------------------------------------------------
      7.37-      0.80          2726          1548.48           1.96       24.47
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:79468.273,used system gain:1.0)!

Without outlier rejection...
Rint      0.170; Rsigma      0.234:  data 2726  -> merged 977
With outlier rejection (microED)...
Rint      0.148; Rsigma      0.234:  data 2701  -> merged 977
Rejected total: 25, method 'ADD' 11, method 'SUB' 14

Completeness
direct cell (a, b, c) = (6.562, 8.011, 18.880), (alpha, beta, gamma) = (90.000, 93.246, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800487, 7.373167


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

   range              data     theory  redun    '%'       total
  18.87 -    1.79       95      109     2.65    87.16      252
   1.77 -    1.40       96      109     2.77    88.07      266
   1.40 -    1.22       98      109     2.84    89.91      278
   1.21 -    1.10       98      109     2.80    89.91      274
   1.10 -    1.02       99      109     2.91    90.83      288
   1.01 -    0.95       99      109     2.77    90.83      274
   0.95 -    0.90       98      109     2.83    89.91      277
   0.90 -    0.86      100      109     2.88    91.74      288
   0.86 -    0.83       98      109     2.64    89.91      259
   0.83 -    0.80       97      112     2.55    86.61      247
 ---------------------------------------------------------------
  18.87 -    0.80      978     1093     2.76    89.48     2703
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:08:51 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: 

   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660 

    2701 Reflections read from file exp_7299.hkl

    1161 Reflections used for space-group determination (up to diffraction limit of 1.07A); mean (I/sigma) =   10.55


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


N (total) =           0    589    584    583      0    878    782    780   1161


N (int>3sigma) =      0    307    366    319      0    496    453    454    674


Mean intensity =    0.0   28.3   35.2   29.4    0.0   31.0   29.9   32.2   32.2


Mean int/sigma =    0.0    9.3   11.6    9.8    0.0   10.2   10.3   10.6   10.5

Lattice type: I chosen          Volume:       990.92

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

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:       6.556    8.024   10.576   67.99   75.05   89.93 

Niggli form:     a.a =    42.979      b.b =    64.379      c.c =   111.853
                 b.c =    31.806      a.c =    17.887      a.b =     0.061 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.388    MONOCLINIC I-lattice R(int) = 0.128 [   741] Vol =    990.9
Cell:    6.556   8.024  18.871   89.69   93.37   90.07    Volume:       990.92
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.101 [   564] Vol =    495.5
Cell:    6.556   8.024  10.576   67.99   75.05   89.93    Volume:       495.46
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    589    584    583      0    878    782    780   1161


N (int>3sigma) =      0    307    366    319      0    496    453    454    674


Mean intensity =    0.0   28.3   35.2   29.4    0.0   31.0   29.9   32.2   32.2


Mean int/sigma =    0.0    9.3   11.6    9.8    0.0   10.2   10.3   10.6   10.5


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.121 [expected .968 centrosym and .736 non-centrosym]

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


 N        72    53    29
 N I>3s   38     3    21
 <I>    72.7   1.3  80.6
 <I/s>  18.8   1.1  19.7


  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    0.135      330        6.556 8.024 18.871  89.69 93.37 90.07
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.135      330        20.338 8.024 6.556  90.07 112.14 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.135      330        18.871 8.024 20.338  89.69 161.23 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.127      715        6.556 8.024 18.871  89.69 93.37 90.07
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.127      715        20.338 8.024 6.556  90.07 112.14 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.128      741        18.871 8.024 20.338  89.69 161.23 90.31

 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_7299 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660
ZERR   14.00   0.001110   0.002293   0.003161   0.0179   0.0152   0.0188
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_7299\exp_7299.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5618 8.0115 18.8799 90.0000 93.2456 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2726,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 500
Resolution range: ( 7.396 - 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_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     76409-     3283      290      279       104       2.7       11425.75       7.63    0.081    0.064    0.104
      3283-     1150      272      265        97       2.7        1843.02       4.57    0.193    0.146    0.246
      1150-      626      266      261        97       2.7         807.04       2.69    0.342    0.266    0.459
       626-      349      245      245        97       2.5         472.36       1.80    0.434    0.357    0.601
       349-      224      280      278        97       2.9         275.32       1.11    0.551    0.402    0.719
       224-      137      273      273        97       2.8         177.24       0.81    0.614    0.444    0.805
       137-       86      278      278        97       2.9         111.63       0.53    0.692    0.500    0.991
        86-       42      298      298        97       3.1          61.19       0.32    0.857    0.569    1.547
        42-       -5      274      274        97       2.8          19.64       0.11    0.967    0.700    4.020
        -5-     -114      250      250        97       2.6         -36.31      -0.17    0.771    0.555    0.000
-----------------------------------------------------------------------------------------------------------------
     76409-     -114     2726     2701       977       2.8        1545.00       1.94    0.148    0.114    0.188
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      261      252       95                2.7        9355.16      6.08     0.082    0.065    0.107    0.982
  1.77- 1.39      276      268       96                2.8        2173.39      3.36     0.146    0.103    0.181    0.976
  1.39- 1.21      279      276       98                2.8        1293.29      2.34     0.198    0.152    0.262    0.932
  1.21- 1.09      278      276       98                2.8        1207.16      2.14     0.206    0.160    0.252    0.963
  1.09- 1.01      287      286       99                2.9         767.45      1.56     0.240    0.188    0.307    0.936
  1.01- 0.95      278      276       99                2.8         382.20      1.13     0.350    0.280    0.435    0.896
  0.95- 0.90      277      277       98                2.8         274.62      0.98     0.405    0.304    0.562    0.793
  0.90- 0.86      286      286      100                2.9         233.99      0.86     0.417    0.291    0.566    0.800
  0.86- 0.83      259      259       98                2.6         144.58      0.57     0.534    0.420    0.820    0.556
  0.83- 0.80      245      245       96                2.6         153.22      0.61     0.520    0.408    0.732    0.665
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     2726     2701      977                2.8        1545.00      1.94     0.148    0.114    0.188    0.983
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      252      109       95    87.2        2.7        9355.16     10.38     0.082    0.065    0.107    0.982
  1.77- 1.39      268      109       96    88.1        2.8        2173.39      5.83     0.146    0.103    0.181    0.976
  1.39- 1.21      276      109       98    89.9        2.8        1293.29      4.06     0.198    0.152    0.262    0.932
  1.21- 1.09      276      109       98    89.9        2.8        1207.16      3.69     0.206    0.160    0.252    0.963
  1.09- 1.01      286      109       99    90.8        2.9         767.45      2.70     0.240    0.188    0.307    0.936
  1.01- 0.95      276      109       99    90.8        2.8         382.20      1.81     0.350    0.280    0.435    0.896
  0.95- 0.90      277      109       98    89.9        2.8         274.62      1.70     0.405    0.304    0.562    0.793
  0.90- 0.86      286      109      100    91.7        2.9         233.99      1.54     0.417    0.291    0.566    0.800
  0.86- 0.83      259      109       98    89.9        2.6         144.58      0.98     0.534    0.420    0.820    0.556
  0.83- 0.80      245      110       96    87.3        2.6         153.22      1.04     0.520    0.408    0.732    0.665
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     2701     1091      977    89.6        2.8        1545.00      3.34     0.148    0.114    0.188    0.983
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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:
      -0.001468    0.001343    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  0.000000    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:
      -0.001468    0.001343    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  0.000000    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:
       6.5558(11)  8.024(2)  18.871(3)        
      89.687(18)  93.366(15) 90.066(19) 
      V = 990.9(4) 
    unit cell:
       6.5618(15)  8.011(5) 18.880(7)       
      90.0        93.25(2)  90.0      
      V = 990.9(7) 
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
***************************************************************************************

Run 1 Omega scan: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
26 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-112.0000 max=18480.0000
PROFFIT INFO: signal sum lp corr: min=-0.4417 max=68.2439
PROFFIT INFO: background sum: min=3.0000 max=3188.0000
PROFFIT INFO: background sum sig2: min=46.0000 max=3250.0000
PROFFIT INFO: num of signal pixels: min=46 max=329
PROFFIT INFO: Inet: min=-276.2051 max=68243.8672
PROFFIT INFO: sig(Inet): min=7.0968 max=725.0660
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=127.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1026    2066    2902    3428    3740    4472    4908    5264    5416    5452    5452
Percent     18.8    37.9    53.2    62.9    68.6    82.0    90.0    96.6    99.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2758    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         2758    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68244-      3592           272         11772.33          32.16     100.00
      3576-      1284           272          2040.83          10.40     100.00
      1282-       641           272           915.24           5.78     100.00
       641-       367           272           486.74           3.63      62.50
       366-       211           272           278.26           2.22       7.35
       210-       122           272           167.98           1.47       1.10
       122-        57           272            87.26           0.89       0.37
        57-        18           272            34.28           0.39       0.37
        18-       -41           272           -19.76          -0.24       0.00
       -41-      -276           278           -85.29          -0.98       0.00
------------------------------------------------------------------------------------
     68244-      -276          2726          1564.15           5.56      37.09
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           272          8556.35          25.13       84.93
      1.72-      1.39           272          2207.30           8.84       62.87
      1.39-      1.21           272          1393.95           5.46       49.26
      1.21-      1.10           272          1325.59           5.05       43.75
      1.10-      1.02           272           844.38           3.28       34.93
      1.02-      0.96           272           448.95           2.40       29.04
      0.96-      0.91           272           297.30           1.69       21.32
      0.91-      0.87           272           289.65           1.86       23.53
      0.87-      0.84           272           145.40           0.93        8.46
      0.84-      0.80           278           163.52           1.03       13.31
------------------------------------------------------------------------------------
      7.37-      0.80          2726          1564.15           5.56       37.09
 
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_7299\plots_red\exp_7299_absscale.dat
Started at Thu Sep 19 13:08:52 2024
Sorting 2726 observations
198 unique observations with >     7.00 F2/sig(F2)
2726 observations in 1 runs
Run #  start #  end #  total #
    1       1     502     502
Total number of frames 502
Maximum number of 198 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2726 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
562 observations >     7.00 F2/sig(F2)
562 observations in 1 runs
Run #  start #  end #  total #
    1       0     166     167
Total number of frames 167
Frame #97 of 167 skipped from refinement
Frame #120 of 167 skipped from refinement
Frame #124 of 167 skipped from refinement
Frame #126 of 167 skipped from refinement
Frame #142 of 167 skipped from refinement
Frame #149 of 167 skipped from refinement
Frame #150 of 167 skipped from refinement
Frame #151 of 167 skipped from refinement
8 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 562 removed 51 = 511, unique = 193)
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)
 
511 observations in 1 runs
Run #  start #  end #  total #
    1       0     166     167
Total number of frames 167
Frame #2 of 167 skipped from refinement
Frame #95 of 167 skipped from refinement
Frame #97 of 167 skipped from refinement
Frame #120 of 167 skipped from refinement
Frame #124 of 167 skipped from refinement
Frame #126 of 167 skipped from refinement
Frame #142 of 167 skipped from refinement
Frame #143 of 167 skipped from refinement
Frame #149 of 167 skipped from refinement
Frame #150 of 167 skipped from refinement
Frame #151 of 167 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
193 unique data precomputed (should be 193)
193 unique data with 511 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 511 removed 0 = 511, unique = 193)
193 unique data precomputed (should be 193)
193 unique data with 511 observations
RMS deviation of equivalent data = 0.15206
Rint = 0.10682
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10430,  wR=   0.16594
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.10361,  wR=   0.16315,  Acormin=0.639,  Acormax=0.767, Acor_av=0.723
 F test:    Probability=0.000, F=     0.997
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10315,  wR=   0.16173,  Acormin=0.619,  Acormax=0.819, Acor_av=0.727
 F test:    Probability=0.000, F=     0.997
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10275,  wR=   0.15815,  Acormin=0.586,  Acormax=1.129, Acor_av=0.739
 F test:    Probability=0.000, F=     0.985
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10218,  wR=   0.15514,  Acormin=0.513,  Acormax=1.223, Acor_av=0.753
 F test:    Probability=0.000, F=     0.986
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.10021,  wR=   0.15246,  Acormin=0.536,  Acormax=1.267, Acor_av=0.757
 F test:    Probability=0.503, F=     1.001
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008

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:    0.17382
There are 156 active scales (one needs to be fixed)
Refinement control: frame scale #145 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 160 pars with 12880 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.15206
Using Levenberg-Marquardt:    0.00010
New wR=   0.13407
There are 9 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10682 with corrections    0.09862
Rint for all data:        0.17382 with corrections    0.16828
0 observations identified as outliers and rejected
Cycle 2
wR=   0.13407
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
New wR=   0.13322
There are 9 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10682 with corrections    0.09895
Rint for all data:        0.17382 with corrections    0.16877
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13322
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13311
There are 9 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10682 with corrections    0.09881
Rint for all data:        0.17382 with corrections    0.16867
Final wR=   0.13311
Final frame scales: Min=  0.9237 Max=  1.3953
Final absorption correction factors: Amin=  0.8900 Amax=  1.1429
PROFFIT INFO: Inet (after scale3 abspack): min=-313.0243 max=79468.2734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=8.2594 max=832.9422

******************************************************************************
*                 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_7299\exp_7299.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/503
2726 reflections read from tmp file
86 reflections are rejected (56 as outliers, 30 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    536     60    347

Initial Chi^2=   3.02668
Cycle 1, Chi^2=   0.94758
Current error model SIG(F2)^2 =   3.24*(I_RAW + I_BACK)+(0.13824*<F2>)^2
Cycle 2, Chi^2=   1.00083
Current error model SIG(F2)^2 =   3.16*(I_RAW + I_BACK)+(0.12224*<F2>)^2
Cycle 3, Chi^2=   1.00096
Current error model SIG(F2)^2 =   3.20*(I_RAW + I_BACK)+(0.11711*<F2>)^2
Cycle 4, Chi^2=   1.00045
Current error model SIG(F2)^2 =   3.22*(I_RAW + I_BACK)+(0.11496*<F2>)^2
Cycle 5, Chi^2=   1.00020
Current error model SIG(F2)^2 =   3.22*(I_RAW + I_BACK)+(0.11405*<F2>)^2
Cycle 6, Chi^2=   1.00008
Current error model SIG(F2)^2 =   3.23*(I_RAW + I_BACK)+(0.11367*<F2>)^2
Final Chi^2=   1.00008
Final error model SIG(F2)^2 =   3.23*(I_RAW + I_BACK)+(0.11367*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     79468-      3526           272         11709.44           7.76     100.00
      3512-      1242           272          1998.38           4.73      97.79
      1237-       643           272           879.77           2.98      40.07
       643-       352           272           479.07           1.90       5.15
       351-       212           272           272.37           1.24       1.84
       212-       122           272           166.25           0.82       0.00
       122-        57           272            87.99           0.51       0.37
        57-        18           272            34.32           0.21       0.00
        18-       -43           272           -20.54          -0.11       0.00
       -43-      -313           278           -86.16          -0.39       0.00
------------------------------------------------------------------------------------
     79468-      -313          2726          1548.48           1.96      24.47
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           272          8761.11           5.84       78.68
      1.72-      1.39           272          2190.07           3.39       47.79
      1.39-      1.21           272          1323.35           2.38       33.82
      1.21-      1.10           272          1231.28           2.18       28.31
      1.10-      1.02           272           751.51           1.53       18.75
      1.02-      0.96           272           421.75           1.23       14.71
      0.96-      0.91           272           280.96           0.92        9.56
      0.91-      0.87           272           268.04           1.01       10.29
      0.87-      0.84           272           140.29           0.55        1.10
      0.84-      0.80           278           147.38           0.59        2.16
------------------------------------------------------------------------------------
      7.37-      0.80          2726          1548.48           1.96       24.47
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           272          8761.11           5.84       78.68
      7.37-      1.39           544          5475.59           4.61       63.24
      7.37-      1.21           816          4091.51           3.87       53.43
      7.37-      1.10          1088          3376.45           3.45       47.15
      7.37-      1.02          1360          2851.46           3.06       41.47
      7.37-      0.96          1632          2446.51           2.76       37.01
      7.37-      0.91          1904          2137.15           2.50       33.09
      7.37-      0.87          2176          1903.51           2.31       30.24
      7.37-      0.84          2448          1707.59           2.11       27.00
      7.37-      0.80          2726          1548.48           1.96       24.47
------------------------------------------------------------------------------------
      7.37-      0.80          2726          1548.48           1.96       24.47
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:79468.273,used system gain:1.0)!

Without outlier rejection...
Rint      0.170; Rsigma      0.234:  data 2726  -> merged 977
With outlier rejection (microED)...
Rint      0.148; Rsigma      0.234:  data 2701  -> merged 977
Rejected total: 25, method 'ADD' 11, method 'SUB' 14

Completeness
direct cell (a, b, c) = (6.562, 8.011, 18.880), (alpha, beta, gamma) = (90.000, 93.246, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800487, 7.373167


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

   range              data     theory  redun    '%'       total
  18.87 -    1.79       95      109     2.65    87.16      252
   1.77 -    1.40       96      109     2.77    88.07      266
   1.40 -    1.22       98      109     2.84    89.91      278
   1.21 -    1.10       98      109     2.80    89.91      274
   1.10 -    1.02       99      109     2.91    90.83      288
   1.01 -    0.95       99      109     2.77    90.83      274
   0.95 -    0.90       98      109     2.83    89.91      277
   0.90 -    0.86      100      109     2.88    91.74      288
   0.86 -    0.83       98      109     2.64    89.91      259
   0.83 -    0.80       97      112     2.55    86.61      247
 ---------------------------------------------------------------
  18.87 -    0.80      978     1093     2.76    89.48     2703
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:08:51 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: 

   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660 

    2701 Reflections read from file exp_7299.hkl

    1161 Reflections used for space-group determination (up to diffraction limit of 1.07A); mean (I/sigma) =   10.55


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


N (total) =           0    589    584    583      0    878    782    780   1161


N (int>3sigma) =      0    307    366    319      0    496    453    454    674


Mean intensity =    0.0   28.3   35.2   29.4    0.0   31.0   29.9   32.2   32.2


Mean int/sigma =    0.0    9.3   11.6    9.8    0.0   10.2   10.3   10.6   10.5

Lattice type: I chosen          Volume:       990.92

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

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:       6.556    8.024   10.576   67.99   75.05   89.93 

Niggli form:     a.a =    42.979      b.b =    64.379      c.c =   111.853
                 b.c =    31.806      a.c =    17.887      a.b =     0.061 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.388    MONOCLINIC I-lattice R(int) = 0.128 [   741] Vol =    990.9
Cell:    6.556   8.024  18.871   89.69   93.37   90.07    Volume:       990.92
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.101 [   564] Vol =    495.5
Cell:    6.556   8.024  10.576   67.99   75.05   89.93    Volume:       495.46
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    589    584    583      0    878    782    780   1161


N (int>3sigma) =      0    307    366    319      0    496    453    454    674


Mean intensity =    0.0   28.3   35.2   29.4    0.0   31.0   29.9   32.2   32.2


Mean int/sigma =    0.0    9.3   11.6    9.8    0.0   10.2   10.3   10.6   10.5


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.121 [expected .968 centrosym and .736 non-centrosym]

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


 N        72    53    29
 N I>3s   38     3    21
 <I>    72.7   1.3  80.6
 <I/s>  18.8   1.1  19.7


  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    0.135      330        6.556 8.024 18.871  89.69 93.37 90.07
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.135      330        20.338 8.024 6.556  90.07 112.14 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.135      330        18.871 8.024 20.338  89.69 161.23 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.127      715        6.556 8.024 18.871  89.69 93.37 90.07
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.127      715        20.338 8.024 6.556  90.07 112.14 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.128      741        18.871 8.024 20.338  89.69 161.23 90.31

 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_7299 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660
ZERR   14.00   0.001110   0.002293   0.003161   0.0179   0.0152   0.0188
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_7299\exp_7299.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5618 8.0115 18.8799 90.0000 93.2456 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2726,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 500
Resolution range: ( 7.396 - 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_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     76409-     3283      290      279       104       2.7       11425.75       7.63    0.081    0.064    0.104
      3283-     1150      272      265        97       2.7        1843.02       4.57    0.193    0.146    0.246
      1150-      626      266      261        97       2.7         807.04       2.69    0.342    0.266    0.459
       626-      349      245      245        97       2.5         472.36       1.80    0.434    0.357    0.601
       349-      224      280      278        97       2.9         275.32       1.11    0.551    0.402    0.719
       224-      137      273      273        97       2.8         177.24       0.81    0.614    0.444    0.805
       137-       86      278      278        97       2.9         111.63       0.53    0.692    0.500    0.991
        86-       42      298      298        97       3.1          61.19       0.32    0.857    0.569    1.547
        42-       -5      274      274        97       2.8          19.64       0.11    0.967    0.700    4.020
        -5-     -114      250      250        97       2.6         -36.31      -0.17    0.771    0.555    0.000
-----------------------------------------------------------------------------------------------------------------
     76409-     -114     2726     2701       977       2.8        1545.00       1.94    0.148    0.114    0.188
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      261      252       95                2.7        9355.16      6.08     0.082    0.065    0.107    0.982
  1.77- 1.39      276      268       96                2.8        2173.39      3.36     0.146    0.103    0.181    0.976
  1.39- 1.21      279      276       98                2.8        1293.29      2.34     0.198    0.152    0.262    0.932
  1.21- 1.09      278      276       98                2.8        1207.16      2.14     0.206    0.160    0.252    0.963
  1.09- 1.01      287      286       99                2.9         767.45      1.56     0.240    0.188    0.307    0.936
  1.01- 0.95      278      276       99                2.8         382.20      1.13     0.350    0.280    0.435    0.896
  0.95- 0.90      277      277       98                2.8         274.62      0.98     0.405    0.304    0.562    0.793
  0.90- 0.86      286      286      100                2.9         233.99      0.86     0.417    0.291    0.566    0.800
  0.86- 0.83      259      259       98                2.6         144.58      0.57     0.534    0.420    0.820    0.556
  0.83- 0.80      245      245       96                2.6         153.22      0.61     0.520    0.408    0.732    0.665
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     2726     2701      977                2.8        1545.00      1.94     0.148    0.114    0.188    0.983
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      252      109       95    87.2        2.7        9355.16     10.38     0.082    0.065    0.107    0.982
  1.77- 1.39      268      109       96    88.1        2.8        2173.39      5.83     0.146    0.103    0.181    0.976
  1.39- 1.21      276      109       98    89.9        2.8        1293.29      4.06     0.198    0.152    0.262    0.932
  1.21- 1.09      276      109       98    89.9        2.8        1207.16      3.69     0.206    0.160    0.252    0.963
  1.09- 1.01      286      109       99    90.8        2.9         767.45      2.70     0.240    0.188    0.307    0.936
  1.01- 0.95      276      109       99    90.8        2.8         382.20      1.81     0.350    0.280    0.435    0.896
  0.95- 0.90      277      109       98    89.9        2.8         274.62      1.70     0.405    0.304    0.562    0.793
  0.90- 0.86      286      109      100    91.7        2.9         233.99      1.54     0.417    0.291    0.566    0.800
  0.86- 0.83      259      109       98    89.9        2.6         144.58      0.98     0.534    0.420    0.820    0.556
  0.83- 0.80      245      110       96    87.3        2.6         153.22      1.04     0.520    0.408    0.732    0.665
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     2701     1091      977    89.6        2.8        1545.00      3.34     0.148    0.114    0.188    0.983
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7299/exp_7299_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2701 reflections on 504 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5587 reflections on 41 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4645 reflections on 41 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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_7299\exp_7299_proffitpeak"
Data reduction ended at Thu Sep 19 13:08:53 2024
XX PMD2
Merging .rrpprof files...
Adding file exp_7299_auto.rrpprof - 5501 reflections
5501 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof: 5501 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8004
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: 8090 in range of which 2190 unique 
XX FINDMISSINGHKL INFO: From 5501 read reflections 5501 in range created 1959 unique 
XX FINDMISSINGHKL INFO: From 2190 theoretical reflections 231 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.89
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7299.rrpprof - 2758 reflections
2758 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof: 2758 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8005
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: 4052 in range of which 1098 unique 
XX FINDMISSINGHKL INFO: From 2758 read reflections 2758 in range created 982 unique 
XX FINDMISSINGHKL INFO: From 1098 theoretical reflections 116 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.89
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7299.rrpprof - 2758 reflections
Adding file exp_7300.rrpprof - 2748 reflections
5506 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\tmpmergecompl.rrpprof: 5506 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.7964
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: 4116 in range of which 1113 unique 
XX FINDMISSINGHKL INFO: From 5506 read reflections 5506 in range created 1060 unique 
XX FINDMISSINGHKL INFO: From 1113 theoretical reflections 53 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.95
PROFFITMERGECOMPLETNESS FINISHED
PROFFITMERGE: Number of files to merge: 2.
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.rrpprof
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7300\exp_7300.rrpprof
5506 reflections saved to the file exp_7299_7300.rrpprof
DIR INFO: creating D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\merged_exp_7299_7300\ 
? No *.dat files in the directory D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_*.dat!
Start settings for finalizer2, chemical formula from:
D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_sample.ini
Al C H N O
AC6 unit cell: 6.55581 8.02366 18.87105 89.68701 93.36618 90.06597
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300
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_7299\exp_7299_7300.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_7300_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.errmod)
Run 1 Omega scan: (-63.000 - 63.000,504 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: (-63.000 - 62.000,500 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
61 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-112.0000 max=18480.0000
PROFFIT INFO: signal sum lp corr: min=-0.4417 max=68.2439
PROFFIT INFO: background sum: min=1.0000 max=3188.0000
PROFFIT INFO: background sum sig2: min=45.0000 max=3250.0000
PROFFIT INFO: num of signal pixels: min=45 max=406
PROFFIT INFO: Inet: min=-276.2051 max=68243.8672
PROFFIT INFO: sig(Inet): min=5.7528 max=725.0660
PROFFIT INFO: Inet/sig(Inet): min=-2.97 max=127.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      874    1784    2573    3058    3340    3995    4437    4704    4815    4847    4847
Percent     18.0    36.8    53.1    63.1    68.9    82.4    91.5    97.0    99.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5506    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         5506    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68244-      2758           484          9755.65          29.52     100.00
      2750-      1122           484          1793.33           9.65     100.00
      1117-       566           484           792.15           5.55      99.38
       565-       312           484           422.93           3.52      59.09
       311-       192           484           244.47           2.22       8.26
       192-       113           484           151.22           1.53       1.86
       113-        56           484            83.38           0.95       0.41
        56-        18           484            34.55           0.44       0.21
        18-       -37           484           -15.19          -0.21       0.00
       -37-      -276           491           -79.67          -1.03       0.00
------------------------------------------------------------------------------------
     68244-      -276          4847          1316.26           5.20      36.87
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.82           484          7055.47          22.82       81.61
      1.81-      1.45           484          1640.18           7.54       62.60
      1.45-      1.26           484          1385.70           5.82       51.03
      1.26-      1.14           484          1038.69           4.55       44.63
      1.14-      1.06           484           767.29           3.26       35.54
      1.05-      0.99           484           501.27           2.53       26.45
      0.99-      0.94           484           267.66           1.87       25.21
      0.94-      0.90           484           197.38           1.42       19.01
      0.90-      0.87           484           207.23           1.44       15.50
      0.87-      0.84           491           119.06           0.85        7.54
------------------------------------------------------------------------------------
      7.37-      0.84          4847          1316.26           5.20       36.87
 
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_7299\plots_red\exp_7299_7300_absscale.dat
Started at Thu Sep 19 13:09:25 2024
Sorting 4847 observations
185 unique observations with >     7.00 F2/sig(F2)
4847 observations in 2 runs
Run #  start #  end #  total #
    1       1     502     502
    2       2     498     999
Total number of frames 999
Maximum number of 185 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
4847 observations in 2 runs
Run #  start #  end #  total #
    1       0      83      84
    2       0      83     168
Total number of frames 168
962 observations >     7.00 F2/sig(F2)
962 observations in 2 runs
Run #  start #  end #  total #
    1       0      83      84
    2       0      82     167
Total number of frames 167
Frame #75 of 167 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 962 removed 48 = 914, 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)
 
914 observations in 2 runs
Run #  start #  end #  total #
    1       0      83      84
    2       0      82     167
Total number of frames 167
Frame #75 of 167 skipped from refinement
Frame #161 of 167 skipped from refinement
2 frames need to be skipped from refinement, because of missing redundant and/or observable data
213 unique data precomputed (should be 213)
213 unique data with 914 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 914 removed 0 = 914, unique = 213)
213 unique data precomputed (should be 213)
213 unique data with 914 observations
RMS deviation of equivalent data = 0.31089
Rint = 0.30474
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.30337,  wR=   0.39078
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25474,  wR=   0.31369,  Acormin=0.115,  Acormax=0.370, Acor_av=0.189
 F test:    Probability=1.000, F=     1.408
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25304,  wR=   0.31280,  Acormin=0.127,  Acormax=0.367, Acor_av=0.188
 F test:    Probability=1.000, F=     1.421
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.21289,  wR=   0.24674,  Acormin=0.149,  Acormax=0.463, Acor_av=0.240
 F test:    Probability=1.000, F=     1.990
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.21209,  wR=   0.24586,  Acormin=0.142,  Acormax=0.465, Acor_av=0.241
 F test:    Probability=1.000, F=     1.996
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20741,  wR=   0.24149,  Acormin=0.124,  Acormax=0.551, Acor_av=0.247
 F test:    Probability=1.000, F=     2.066
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16918,  wR=   0.20808,  Acormin=0.098,  Acormax=0.864, Acor_av=0.314
 F test:    Probability=1.000, F=     3.091
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16977,  wR=   0.20736,  Acormin=0.095,  Acormax=0.856, Acor_av=0.315
 F test:    Probability=1.000, F=     3.056
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.16480,  wR=   0.19950,  Acormin=0.103,  Acormax=0.923, Acor_av=0.328
 F test:    Probability=1.000, F=     3.209
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16125,  wR=   0.19482,  Acormin=0.109,  Acormax=1.025, Acor_av=0.338
 F test:    Probability=1.000, F=     3.296
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.15110,  wR=   0.18540,  Acormin=0.103,  Acormax=0.845, Acor_av=0.363
 F test:    Probability=0.959, F=     1.146
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.15113,  wR=   0.18528,  Acormin=0.104,  Acormax=0.841, Acor_av=0.363
 F test:    Probability=0.953, F=     1.140
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14694,  wR=   0.18164,  Acormin=0.096,  Acormax=0.849, Acor_av=0.372
 F test:    Probability=0.988, F=     1.193
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14287,  wR=   0.17502,  Acormin=0.121,  Acormax=1.049, Acor_av=0.384
 F test:    Probability=0.997, F=     1.241
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.020

Final absorption model (ne=8, no=5):
   Rint=   0.14287, Acormin=0.121, Acormax=1.049, Acor_av=0.384

Combined refinement in use
Rint:    0.37448
There are 165 active scales (one needs to be fixed)
Refinement control: frame scale #73 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 5 (65 parameters)
Refinement control: 229 pars with 26335 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.31089
Using Levenberg-Marquardt:    0.00010
New wR=   0.13925
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30474 with corrections    0.12195
Rint for all data:        0.37448 with corrections    0.19687
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14035
Using Levenberg-Marquardt:    0.00001
New wR=   0.46926
Using Levenberg-Marquardt:    0.00010
New wR=   0.43575
Using Levenberg-Marquardt:    0.00100
New wR=   0.14830
Using Levenberg-Marquardt:    0.01000
New wR=   0.13150
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10802
Rint for all data:        0.37448 with corrections    0.18381
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13150
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13044
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10689
Rint for all data:        0.37448 with corrections    0.18272
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13044
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12995
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10647
Rint for all data:        0.37448 with corrections    0.18229
0 observations identified as outliers and rejected
Cycle 5
wR=   0.12995
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12963
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10623
Rint for all data:        0.37448 with corrections    0.18202
0 observations identified as outliers and rejected
Final wR=   0.12963
Final frame scales: Min=  0.7099 Max=  1.5846
Final absorption correction factors: Amin=  0.4348 Amax=  1.4990
PROFFIT INFO: Inet (after scale3 abspack): min=-292.4228 max=54903.6836
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=4.9365 max=722.9616

******************************************************************************
*                 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_7299\exp_7299_7300.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/503
4847 reflections read from tmp file
64 reflections are rejected (55 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0     83     53    268     48    277     44    147

Initial Chi^2=   2.27774
Cycle 1, Chi^2=   0.96186
Current error model SIG(F2)^2 =   2.25*(I_RAW + I_BACK)+(0.15583*<F2>)^2
Cycle 2, Chi^2=   0.99873
Current error model SIG(F2)^2 =   2.16*(I_RAW + I_BACK)+(0.15462*<F2>)^2
Cycle 3, Chi^2=   0.99975
Current error model SIG(F2)^2 =   2.15*(I_RAW + I_BACK)+(0.15560*<F2>)^2
Cycle 4, Chi^2=   0.99987
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.15623*<F2>)^2
Final Chi^2=   0.99987
Final error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.15623*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     54904-      2727           484          8305.32           6.10     100.00
      2723-       960           484          1643.03           4.62      93.39
       960-       500           484           703.43           3.23      57.02
       500-       294           484           387.27           2.25      14.67
       294-       176           484           231.83           1.53       1.86
       176-       107           484           139.22           1.04       0.41
       107-        52           484            78.89           0.66       0.00
        52-        16           484            33.08           0.30       0.21
        16-       -36           484           -14.90          -0.12       0.00
       -36-      -292           491           -80.56          -0.50       0.00
------------------------------------------------------------------------------------
     54904-      -292          4847          1140.90           1.91      26.72
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.82           484          6168.59           4.68       76.65
      1.81-      1.45           484          1388.40           3.04       48.76
      1.45-      1.26           484          1190.64           2.54       39.67
      1.26-      1.14           484           934.23           2.14       31.82
      1.14-      1.06           484           647.14           1.63       20.87
      1.05-      0.99           484           425.75           1.40       16.94
      0.99-      0.94           484           228.84           1.18       12.81
      0.94-      0.90           484           164.22           0.93        8.88
      0.90-      0.87           484           169.23           0.94        8.47
      0.87-      0.84           491           106.86           0.61        2.65
------------------------------------------------------------------------------------
      7.37-      0.84          4847          1140.90           1.91       26.72
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.82           484          6168.59           4.68       76.65
      7.37-      1.45           968          3778.50           3.86       62.71
      7.37-      1.26          1452          2915.88           3.42       55.03
      7.37-      1.14          1936          2420.47           3.10       49.23
      7.37-      1.06          2420          2065.80           2.81       43.55
      7.37-      0.99          2904          1792.46           2.57       39.12
      7.37-      0.94          3388          1569.09           2.37       35.36
      7.37-      0.90          3872          1393.48           2.19       32.05
      7.37-      0.87          4356          1257.45           2.05       29.43
      7.37-      0.84          4847          1140.90           1.91       26.72
------------------------------------------------------------------------------------
      7.37-      0.84          4847          1140.90           1.91       26.72
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:54903.684,used system gain:1.0)!

Without outlier rejection...
Rint      0.183; Rsigma      0.258:  data 4847  -> merged 930
With outlier rejection (microED)...
Rint      0.168; Rsigma      0.260:  data 4792  -> merged 930
Rejected total: 55, method 'ADD' 47, method 'SUB' 8

Completeness
direct cell (a, b, c) = (6.562, 8.011, 18.880), (alpha, beta, gamma) = (90.000, 93.246, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837023, 7.373167


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

   range              data     theory  redun    '%'       total
  18.81 -    1.89       90       96     4.92    93.75      443
   1.88 -    1.47       93       96     5.01    96.88      466
   1.46 -    1.27       93       96     5.01    96.88      466
   1.27 -    1.14       92       96     5.25    95.83      483
   1.14 -    1.06       94       96     5.15    97.92      484
   1.06 -    1.00       92       96     5.49    95.83      505
   1.00 -    0.94       94       96     4.98    97.92      468
   0.94 -    0.90       93       96     5.47    96.88      509
   0.90 -    0.87       94       96     5.14    97.92      483
   0.87 -    0.84       96      100     5.07    96.00      487
 ---------------------------------------------------------------
  18.81 -    0.84      931      964     5.15    96.58     4794
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:09:25 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: 

   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660 

    4792 Reflections read from file exp_7299_7300.hkl

    1979 Reflections used for space-group determination (up to diffraction limit of 1.12A); mean (I/sigma) =    9.94


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


N (total) =           0   1017    987    976      0   1490   1313   1317   1979


N (int>3sigma) =      0    527    634    551      0    856    766    777   1159


Mean intensity =    0.0   26.0   30.3   25.8    0.0   27.4   25.5   27.7   27.2


Mean int/sigma =    0.0    9.1   11.2    9.5    0.0    9.9    9.8   10.1    9.9

Lattice type: I chosen          Volume:       990.92

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

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:       6.556    8.024   10.576   67.99   75.05   89.93 

Niggli form:     a.a =    42.979      b.b =    64.379      c.c =   111.853
                 b.c =    31.806      a.c =    17.887      a.b =     0.061 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.388    MONOCLINIC I-lattice R(int) = 0.323 [  1588] Vol =    990.9
Cell:    6.556   8.024  18.871   89.69   93.37   90.07    Volume:       990.92
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.274 [  1324] Vol =    495.5
Cell:    6.556   8.024  10.576   67.99   75.05   89.93    Volume:       495.46
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   1017    987    976      0   1490   1313   1317   1979


N (int>3sigma) =      0    527    634    551      0    856    766    777   1159


Mean intensity =    0.0   26.0   30.3   25.8    0.0   27.4   25.5   27.7   27.2


Mean int/sigma =    0.0    9.1   11.2    9.5    0.0    9.9    9.8   10.1    9.9


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.113 [expected .968 centrosym and .736 non-centrosym]

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


 N        88   112    54
 N I>3s   57     1    39
 <I>    69.3   0.4  80.7
 <I/s>  21.5   0.3  20.2


  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    0.318     1158        6.556 8.024 18.871  89.69 93.37 90.07
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.318     1158        20.338 8.024 6.556  90.07 112.14 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.319     1202        18.871 8.024 20.338  89.69 161.23 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.321     1510        6.556 8.024 18.871  89.69 93.37 90.07
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.321     1510        20.338 8.024 6.556  90.07 112.14 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.323     1588        18.871 8.024 20.338  89.69 161.23 90.31

 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_7299_7300 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660
ZERR   14.00   0.001110   0.002293   0.003161   0.0179   0.0152   0.0188
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_7299\exp_7299_7300.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5618 8.0115 18.8799 90.0000 93.2456 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 4847,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 994
Resolution range: ( 7.396 - 0.836)
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_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     51039-     2642      488      484        93       5.2        8239.98       5.88    0.096    0.048    0.110
      2642-      901      524      502        93       5.4        1525.94       4.32    0.183    0.087    0.205
       901-      433      516      502        93       5.4         593.81       2.80    0.343    0.163    0.404
       433-      269      509      502        93       5.4         336.65       1.94    0.453    0.213    0.513
       269-      159      495      490        93       5.3         200.80       1.26    0.590    0.278    0.679
       159-      102      456      454        93       4.9         128.83       0.89    0.687    0.346    0.868
       102-       67      476      475        93       5.1          80.70       0.59    0.792    0.376    1.109
        67-       37      487      487        93       5.2          50.65       0.39    0.871    0.408    1.477
        37-        7      466      466        93       5.0          22.09       0.20    0.970    0.472    3.179
         7-     -150      430      430        93       4.6         -20.45      -0.11    0.889    0.437    0.000
-----------------------------------------------------------------------------------------------------------------
     51039-     -150     4847     4792       930       5.2        1135.78       1.86    0.168    0.082    0.191
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.86      450      441       89                5.0        6522.15      4.62     0.091    0.046    0.106    0.991
  1.86- 1.46      483      469       94                5.0        1484.74      3.10     0.160    0.076    0.175    0.984
  1.46- 1.27      472      463       92                5.0        1280.02      2.62     0.176    0.087    0.209    0.975
  1.27- 1.14      496      489       93                5.3         859.03      1.97     0.214    0.107    0.244    0.976
  1.14- 1.06      484      478       93                5.1         687.49      1.67     0.268    0.130    0.317    0.969
  1.06- 1.00      513      510       93                5.5         414.08      1.40     0.324    0.149    0.382    0.958
  1.00- 0.94      473      469       94                5.0         222.67      1.15     0.475    0.230    0.585    0.876
  0.94- 0.90      511      509       93                5.5         158.48      0.92     0.546    0.245    0.693    0.862
  0.90- 0.87      484      483       94                5.1         167.05      0.93     0.536    0.249    0.691    0.823
  0.87- 0.84      481      481       95                5.1         107.53      0.62     0.667    0.322    0.930    0.637
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.84     4847     4792      930                5.2        1135.78      1.86     0.168    0.082    0.191    0.991
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.86      441       96       89    92.7        5.0        6522.15     10.91     0.091    0.046    0.106    0.991
  1.86- 1.46      469       96       94    97.9        5.0        1484.74      7.10     0.160    0.076    0.175    0.984
  1.46- 1.27      463       96       92    95.8        5.0        1280.02      6.09     0.176    0.087    0.209    0.975
  1.27- 1.14      489       96       93    96.9        5.3         859.03      4.60     0.214    0.107    0.244    0.976
  1.14- 1.06      478       96       93    96.9        5.1         687.49      3.87     0.268    0.130    0.317    0.969
  1.06- 1.00      510       96       93    96.9        5.5         414.08      3.29     0.324    0.149    0.382    0.958
  1.00- 0.94      469       96       94    97.9        5.0         222.67      2.52     0.475    0.230    0.585    0.876
  0.94- 0.90      509       96       93    96.9        5.5         158.48      2.13     0.546    0.245    0.693    0.862
  0.90- 0.87      483       96       94    97.9        5.1         167.05      2.15     0.536    0.249    0.691    0.823
  0.87- 0.84      481       99       95    96.0        5.1         107.53      1.41     0.667    0.322    0.930    0.637
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.84     4792      963      930    96.6        5.2        1135.78      4.33     0.168    0.082    0.191    0.991
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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:
      -0.001468    0.001343    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  0.000000    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:
      -0.001468    0.001343    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002200   -0.002518    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001281    0.000797   (  0.000000    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:
       6.5558(11)  8.024(2)  18.871(3)        
      89.687(18)  93.366(15) 90.066(19) 
      V = 990.9(4) 
    unit cell:
       6.5618(15)  8.011(5) 18.880(7)       
      90.0        93.25(2)  90.0      
      V = 990.9(7) 
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): 0.00103
Absorption coefficient updated to (mm-1): 0.01443
***************************************************************************************

Run 1 Omega scan: (-63.000 - 63.000,504 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: (-63.000 - 62.000,500 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
61 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-112.0000 max=18480.0000
PROFFIT INFO: signal sum lp corr: min=-0.4417 max=68.2439
PROFFIT INFO: background sum: min=1.0000 max=3188.0000
PROFFIT INFO: background sum sig2: min=45.0000 max=3250.0000
PROFFIT INFO: num of signal pixels: min=45 max=406
PROFFIT INFO: Inet: min=-276.2051 max=68243.8672
PROFFIT INFO: sig(Inet): min=5.7528 max=725.0660
PROFFIT INFO: Inet/sig(Inet): min=-2.97 max=127.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1748    3568    5146    6116    6680    7990    8874    9408    9630    9694    9694
Percent     18.0    36.8    53.1    63.1    68.9    82.4    91.5    97.0    99.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5506    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         5506    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68244-      2758           484          9755.65          29.52     100.00
      2750-      1122           484          1793.33           9.65     100.00
      1117-       566           484           792.15           5.55      99.38
       565-       312           484           422.93           3.52      59.09
       311-       192           484           244.47           2.22       8.26
       192-       113           484           151.22           1.53       1.86
       113-        56           484            83.38           0.95       0.41
        56-        18           484            34.55           0.44       0.21
        18-       -37           484           -15.19          -0.21       0.00
       -37-      -276           491           -79.67          -1.03       0.00
------------------------------------------------------------------------------------
     68244-      -276          4847          1316.26           5.20      36.87
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.82           484          7055.47          22.82       81.61
      1.81-      1.45           484          1640.18           7.54       62.60
      1.45-      1.26           484          1385.70           5.82       51.03
      1.26-      1.14           484          1038.69           4.55       44.63
      1.14-      1.06           484           767.29           3.26       35.54
      1.05-      0.99           484           501.27           2.53       26.45
      0.99-      0.94           484           267.66           1.87       25.21
      0.94-      0.90           484           197.38           1.42       19.01
      0.90-      0.87           484           207.23           1.44       15.50
      0.87-      0.84           491           119.06           0.85        7.54
------------------------------------------------------------------------------------
      7.37-      0.84          4847          1316.26           5.20       36.87
 
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_7299\plots_red\exp_7299_7300_absscale.dat
Started at Thu Sep 19 13:09:28 2024
Sorting 4847 observations
185 unique observations with >     7.00 F2/sig(F2)
4847 observations in 2 runs
Run #  start #  end #  total #
    1       1     502     502
    2       2     498     999
Total number of frames 999
Maximum number of 185 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
4847 observations in 2 runs
Run #  start #  end #  total #
    1       0      83      84
    2       0      83     168
Total number of frames 168
962 observations >     7.00 F2/sig(F2)
962 observations in 2 runs
Run #  start #  end #  total #
    1       0      83      84
    2       0      82     167
Total number of frames 167
Frame #75 of 167 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 962 removed 48 = 914, 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)
 
914 observations in 2 runs
Run #  start #  end #  total #
    1       0      83      84
    2       0      82     167
Total number of frames 167
Frame #75 of 167 skipped from refinement
Frame #161 of 167 skipped from refinement
2 frames need to be skipped from refinement, because of missing redundant and/or observable data
213 unique data precomputed (should be 213)
213 unique data with 914 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 914 removed 0 = 914, unique = 213)
213 unique data precomputed (should be 213)
213 unique data with 914 observations
RMS deviation of equivalent data = 0.31089
Rint = 0.30474
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.30337,  wR=   0.39078
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25474,  wR=   0.31369,  Acormin=0.115,  Acormax=0.370, Acor_av=0.189
 F test:    Probability=1.000, F=     1.408
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25304,  wR=   0.31280,  Acormin=0.127,  Acormax=0.367, Acor_av=0.188
 F test:    Probability=1.000, F=     1.421
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.21289,  wR=   0.24674,  Acormin=0.149,  Acormax=0.463, Acor_av=0.240
 F test:    Probability=1.000, F=     1.990
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.21209,  wR=   0.24586,  Acormin=0.142,  Acormax=0.465, Acor_av=0.241
 F test:    Probability=1.000, F=     1.996
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20741,  wR=   0.24149,  Acormin=0.124,  Acormax=0.551, Acor_av=0.247
 F test:    Probability=1.000, F=     2.066
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16918,  wR=   0.20808,  Acormin=0.098,  Acormax=0.864, Acor_av=0.314
 F test:    Probability=1.000, F=     3.091
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16977,  wR=   0.20736,  Acormin=0.095,  Acormax=0.856, Acor_av=0.315
 F test:    Probability=1.000, F=     3.056
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.16480,  wR=   0.19950,  Acormin=0.103,  Acormax=0.923, Acor_av=0.328
 F test:    Probability=1.000, F=     3.209
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16125,  wR=   0.19482,  Acormin=0.109,  Acormax=1.025, Acor_av=0.338
 F test:    Probability=1.000, F=     3.296
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.15110,  wR=   0.18540,  Acormin=0.103,  Acormax=0.845, Acor_av=0.363
 F test:    Probability=0.959, F=     1.146
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.15113,  wR=   0.18528,  Acormin=0.104,  Acormax=0.841, Acor_av=0.363
 F test:    Probability=0.953, F=     1.140
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14694,  wR=   0.18164,  Acormin=0.096,  Acormax=0.849, Acor_av=0.372
 F test:    Probability=0.988, F=     1.193
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14287,  wR=   0.17502,  Acormin=0.121,  Acormax=1.049, Acor_av=0.384
 F test:    Probability=0.997, F=     1.241
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.020

Final absorption model (ne=8, no=5):
   Rint=   0.14287, Acormin=0.121, Acormax=1.049, Acor_av=0.384

Combined refinement in use
Rint:    0.37448
There are 165 active scales (one needs to be fixed)
Refinement control: frame scale #73 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 5 (65 parameters)
Refinement control: 229 pars with 26335 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.31089
Using Levenberg-Marquardt:    0.00010
New wR=   0.13925
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30474 with corrections    0.12195
Rint for all data:        0.37448 with corrections    0.19701
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14035
Using Levenberg-Marquardt:    0.00001
New wR=   0.46926
Using Levenberg-Marquardt:    0.00010
New wR=   0.43575
Using Levenberg-Marquardt:    0.00100
New wR=   0.14830
Using Levenberg-Marquardt:    0.01000
New wR=   0.13150
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10802
Rint for all data:        0.37448 with corrections    0.18382
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13150
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13044
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10689
Rint for all data:        0.37448 with corrections    0.18272
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13044
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12995
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10647
Rint for all data:        0.37448 with corrections    0.18229
0 observations identified as outliers and rejected
Cycle 5
wR=   0.12995
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12963
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30337 with corrections    0.10623
Rint for all data:        0.37448 with corrections    0.18202
0 observations identified as outliers and rejected
Final wR=   0.12963
Final frame scales: Min=  0.7099 Max=  1.5846
Final absorption correction factors: Amin=  0.4348 Amax=  1.4990
PROFFIT INFO: Inet (after scale3 abspack): min=-292.4228 max=54903.6836
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=4.9365 max=722.9616

******************************************************************************
*                 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_7299\exp_7299_7300.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/503
4847 reflections read from tmp file
64 reflections are rejected (55 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0     83     53    268     48    277     44    147

Initial Chi^2=   2.27774
Cycle 1, Chi^2=   0.96186
Current error model SIG(F2)^2 =   2.25*(I_RAW + I_BACK)+(0.15583*<F2>)^2
Cycle 2, Chi^2=   0.99873
Current error model SIG(F2)^2 =   2.16*(I_RAW + I_BACK)+(0.15462*<F2>)^2
Cycle 3, Chi^2=   0.99975
Current error model SIG(F2)^2 =   2.15*(I_RAW + I_BACK)+(0.15560*<F2>)^2
Cycle 4, Chi^2=   0.99987
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.15623*<F2>)^2
Final Chi^2=   0.99987
Final error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.15623*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     54904-      2727           484          8305.32           6.10     100.00
      2723-       960           484          1643.03           4.62      93.39
       960-       500           484           703.43           3.23      57.02
       500-       294           484           387.27           2.25      14.67
       294-       176           484           231.83           1.53       1.86
       176-       107           484           139.22           1.04       0.41
       107-        52           484            78.89           0.66       0.00
        52-        16           484            33.08           0.30       0.21
        16-       -36           484           -14.90          -0.12       0.00
       -36-      -292           491           -80.56          -0.50       0.00
------------------------------------------------------------------------------------
     54904-      -292          4847          1140.90           1.91      26.72
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.82           484          6168.59           4.68       76.65
      1.81-      1.45           484          1388.40           3.04       48.76
      1.45-      1.26           484          1190.64           2.54       39.67
      1.26-      1.14           484           934.23           2.14       31.82
      1.14-      1.06           484           647.14           1.63       20.87
      1.05-      0.99           484           425.75           1.40       16.94
      0.99-      0.94           484           228.84           1.18       12.81
      0.94-      0.90           484           164.22           0.93        8.88
      0.90-      0.87           484           169.23           0.94        8.47
      0.87-      0.84           491           106.86           0.61        2.65
------------------------------------------------------------------------------------
      7.37-      0.84          4847          1140.90           1.91       26.72
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.82           484          6168.59           4.68       76.65
      7.37-      1.45           968          3778.50           3.86       62.71
      7.37-      1.26          1452          2915.88           3.42       55.03
      7.37-      1.14          1936          2420.47           3.10       49.23
      7.37-      1.06          2420          2065.80           2.81       43.55
      7.37-      0.99          2904          1792.46           2.57       39.12
      7.37-      0.94          3388          1569.09           2.37       35.36
      7.37-      0.90          3872          1393.48           2.19       32.05
      7.37-      0.87          4356          1257.45           2.05       29.43
      7.37-      0.84          4847          1140.90           1.91       26.72
------------------------------------------------------------------------------------
      7.37-      0.84          4847          1140.90           1.91       26.72
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:54903.684,used system gain:1.0)!

Without outlier rejection...
Rint      0.183; Rsigma      0.258:  data 4847  -> merged 930
With outlier rejection (microED)...
Rint      0.168; Rsigma      0.260:  data 4792  -> merged 930
Rejected total: 55, method 'ADD' 47, method 'SUB' 8

Completeness
direct cell (a, b, c) = (6.562, 8.011, 18.880), (alpha, beta, gamma) = (90.000, 93.246, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837023, 7.373167


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

   range              data     theory  redun    '%'       total
  18.81 -    1.89       90       96     4.92    93.75      443
   1.88 -    1.47       93       96     5.01    96.88      466
   1.46 -    1.27       93       96     5.01    96.88      466
   1.27 -    1.14       92       96     5.25    95.83      483
   1.14 -    1.06       94       96     5.15    97.92      484
   1.06 -    1.00       92       96     5.49    95.83      505
   1.00 -    0.94       94       96     4.98    97.92      468
   0.94 -    0.90       93       96     5.47    96.88      509
   0.90 -    0.87       94       96     5.14    97.92      483
   0.87 -    0.84       96      100     5.07    96.00      487
 ---------------------------------------------------------------
  18.81 -    0.84      931      964     5.15    96.58     4794
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 13:09:25 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: 

   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660 

    4792 Reflections read from file exp_7299_7300.hkl

    1979 Reflections used for space-group determination (up to diffraction limit of 1.12A); mean (I/sigma) =    9.94


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


N (total) =           0   1017    987    976      0   1490   1313   1317   1979


N (int>3sigma) =      0    527    634    551      0    856    766    777   1159


Mean intensity =    0.0   26.0   30.3   25.8    0.0   27.4   25.5   27.7   27.2


Mean int/sigma =    0.0    9.1   11.2    9.5    0.0    9.9    9.8   10.1    9.9

Lattice type: I chosen          Volume:       990.92

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

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:       6.556    8.024   10.576   67.99   75.05   89.93 

Niggli form:     a.a =    42.979      b.b =    64.379      c.c =   111.853
                 b.c =    31.806      a.c =    17.887      a.b =     0.061 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.388    MONOCLINIC I-lattice R(int) = 0.323 [  1588] Vol =    990.9
Cell:    6.556   8.024  18.871   89.69   93.37   90.07    Volume:       990.92
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.274 [  1324] Vol =    495.5
Cell:    6.556   8.024  10.576   67.99   75.05   89.93    Volume:       495.46
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   1017    987    976      0   1490   1313   1317   1979


N (int>3sigma) =      0    527    634    551      0    856    766    777   1159


Mean intensity =    0.0   26.0   30.3   25.8    0.0   27.4   25.5   27.7   27.2


Mean int/sigma =    0.0    9.1   11.2    9.5    0.0    9.9    9.8   10.1    9.9


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.113 [expected .968 centrosym and .736 non-centrosym]

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


 N        88   112    54
 N I>3s   57     1    39
 <I>    69.3   0.4  80.7
 <I/s>  21.5   0.3  20.2


  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    0.318     1158        6.556 8.024 18.871  89.69 93.37 90.07
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.318     1158        20.338 8.024 6.556  90.07 112.14 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.319     1202        18.871 8.024 20.338  89.69 161.23 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.321     1510        6.556 8.024 18.871  89.69 93.37 90.07
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.321     1510        20.338 8.024 6.556  90.07 112.14 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.323     1588        18.871 8.024 20.338  89.69 161.23 90.31

 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_7299_7300 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.555809   8.023655  18.871055  89.6870  93.3662  90.0660
ZERR   14.00   0.001110   0.002293   0.003161   0.0179   0.0152   0.0188
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_7299\exp_7299_7300.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_7300.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5618 8.0115 18.8799 90.0000 93.2456 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 4847,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 994
Resolution range: ( 7.396 - 0.836)
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_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     51039-     2642      488      484        93       5.2        8239.98       5.88    0.096    0.048    0.110
      2642-      901      524      502        93       5.4        1525.94       4.32    0.183    0.087    0.205
       901-      433      516      502        93       5.4         593.81       2.80    0.343    0.163    0.404
       433-      269      509      502        93       5.4         336.65       1.94    0.453    0.213    0.513
       269-      159      495      490        93       5.3         200.80       1.26    0.590    0.278    0.679
       159-      102      456      454        93       4.9         128.83       0.89    0.687    0.346    0.868
       102-       67      476      475        93       5.1          80.70       0.59    0.792    0.376    1.109
        67-       37      487      487        93       5.2          50.65       0.39    0.871    0.408    1.477
        37-        7      466      466        93       5.0          22.09       0.20    0.970    0.472    3.179
         7-     -150      430      430        93       4.6         -20.45      -0.11    0.889    0.437    0.000
-----------------------------------------------------------------------------------------------------------------
     51039-     -150     4847     4792       930       5.2        1135.78       1.86    0.168    0.082    0.191
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.86      450      441       89                5.0        6522.15      4.62     0.091    0.046    0.106    0.991
  1.86- 1.46      483      469       94                5.0        1484.74      3.10     0.160    0.076    0.175    0.984
  1.46- 1.27      472      463       92                5.0        1280.02      2.62     0.176    0.087    0.209    0.975
  1.27- 1.14      496      489       93                5.3         859.03      1.97     0.214    0.107    0.244    0.976
  1.14- 1.06      484      478       93                5.1         687.49      1.67     0.268    0.130    0.317    0.969
  1.06- 1.00      513      510       93                5.5         414.08      1.40     0.324    0.149    0.382    0.958
  1.00- 0.94      473      469       94                5.0         222.67      1.15     0.475    0.230    0.585    0.876
  0.94- 0.90      511      509       93                5.5         158.48      0.92     0.546    0.245    0.693    0.862
  0.90- 0.87      484      483       94                5.1         167.05      0.93     0.536    0.249    0.691    0.823
  0.87- 0.84      481      481       95                5.1         107.53      0.62     0.667    0.322    0.930    0.637
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.84     4847     4792      930                5.2        1135.78      1.86     0.168    0.082    0.191    0.991
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.86      441       96       89    92.7        5.0        6522.15     10.91     0.091    0.046    0.106    0.991
  1.86- 1.46      469       96       94    97.9        5.0        1484.74      7.10     0.160    0.076    0.175    0.984
  1.46- 1.27      463       96       92    95.8        5.0        1280.02      6.09     0.176    0.087    0.209    0.975
  1.27- 1.14      489       96       93    96.9        5.3         859.03      4.60     0.214    0.107    0.244    0.976
  1.14- 1.06      478       96       93    96.9        5.1         687.49      3.87     0.268    0.130    0.317    0.969
  1.06- 1.00      510       96       93    96.9        5.5         414.08      3.29     0.324    0.149    0.382    0.958
  1.00- 0.94      469       96       94    97.9        5.0         222.67      2.52     0.475    0.230    0.585    0.876
  0.94- 0.90      509       96       93    96.9        5.5         158.48      2.13     0.546    0.245    0.693    0.862
  0.90- 0.87      483       96       94    97.9        5.1         167.05      2.15     0.536    0.249    0.691    0.823
  0.87- 0.84      481       99       95    96.0        5.1         107.53      1.41     0.667    0.322    0.930    0.637
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.84     4792      963      930    96.6        5.2        1135.78      4.33     0.168    0.082    0.191    0.991
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7299/exp_7299_7300_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_7299\exp_7299_proffitpeak"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_cracker.par written
 
Instrument model: dd: 647.00, x0: 390.06, y0: 143.50, 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_7299\exp_7299.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\bup\exp_7299_Thu-Sep-19-13-09-40-2024.CAP_shape')
