Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.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_7295\exp_7295.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
   No constraint
   UB - matrix:
       0.000788    0.003403   -0.002802   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788    0.003403   -0.002802   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000868   -0.002144   (  0.000002    0.000002    0.000002 )
      -0.002154    0.002813    0.002805   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 315 obs out of 330 (total:330,skipped:0) (95.45%)
    unit cell:
       5.594(3)  5.578(3)  5.569(3)       
      90.60(5)  90.06(4)  89.92(4)  
      V = 173.76(17) 
    unit cell:
       5.5802(8)  5.5802(8)  5.5802(8)       
      90.0       90.0       90.0       
      V = 173.76(4) 
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 11:38:49 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 11:38:52 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 78 skipped due to low intensity
PEAK EXTRACT INFO: 33 skipped due to odd profile size
PEAK EXTRACT INFO: 661 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakextract_1"
PEAK EXTRACT INFO: 661 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakextract_1"
PEAK EXTRACT INFO: 661 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 11:39:08 2024
661 peak locations are merged to 645 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 645 unindexed peaks to the CrysAlis peak table (645 with profile info)

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

UM TTT INFO: random number seed 1726738752!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 427(sub) 643(all), cF( 1,12)    5.59    5.57    5.56  90.58  89.94  89.97 pr:     43.33, r:     173.31
UM TTTSOLUTION  2:   2 365(sub) 635(all), tI(18, 7)    8.83    8.80    5.57  89.46  89.76  90.26 pr:    216.48, r:     432.96
UM TTTSOLUTION  3:   3 372(sub) 634(all), tI(15, 7)    5.56    5.57   11.18  89.93  89.92  90.56 pr:    173.17, r:     346.34
UM TTTSOLUTION  4:   4 395(sub) 616(all), oI(42, 4)    3.95    5.57   11.84  90.39  90.20  90.33 pr:    130.07, r:     260.15
UM TTTSOLUTION  5:   5 413(sub) 530(all), hR( 9, 8)    3.92    3.95   19.38  89.94  90.09 119.87 pr:     86.67, r:     260.01
Peak table: 500(sub) 645(all)
Best cell:   427 indexed, Niggli cF( 1,12):     5.59     5.57     5.56    90.58    89.94    89.97 prim:     43.33, red:     173.31
UM TTTSOLUTION  1:   6 427(sub) 643(all), cF( 1,12)    5.59    5.57    5.56  90.58  89.94  89.97 pr:     43.33, r:     173.31
UM TTTSOLUTION  2:   7 409(sub) 635(all), tI(18, 7)    8.84    8.82    5.56  89.46  89.86  90.09 pr:    216.68, r:     433.36
UM TTTSOLUTION  3:   8 372(sub) 634(all), tI(15, 7)    5.56    5.57   11.18  89.93  89.92  90.56 pr:    173.17, r:     346.34
UM TTTSOLUTION  4:   9 403(sub) 624(all), tI(15, 7)    3.92    3.95   16.78  90.00  89.91  90.10 pr:    129.93, r:     259.86
UM TTTSOLUTION  5:  10 366(sub) 624(all), oC(40, 4)    5.57   16.78    5.56  89.92  89.48  90.09 pr:    259.71, r:     519.41
UM TTTSOLUTION  6:  11 413(sub) 530(all), hR( 9, 8)    3.92    3.95   19.38  89.94  90.09 119.87 pr:     86.67, r:     260.01
Peak table: 500(sub) 645(all)
Best cell:   427 indexed, Niggli cF( 1,12):     5.59     5.57     5.56    90.58    89.94    89.97 prim:     43.33, red:     173.31
UM TTTSOLUTION  1:  12 427(sub) 643(all), cF( 1,12)    5.59    5.57    5.56  90.58  89.94  89.97 pr:     43.33, r:     173.31
UM TTTSOLUTION  2:  13 409(sub) 635(all), tI(18, 7)    8.84    8.82    5.56  89.46  89.86  90.09 pr:    216.68, r:     433.36
UM TTTSOLUTION  3:  14 372(sub) 634(all), tI(15, 7)    5.56    5.57   11.18  89.93  89.92  90.56 pr:    173.17, r:     346.34
UM TTTSOLUTION  4:  15 403(sub) 624(all), tI(15, 7)    3.92    3.95   16.78  90.00  89.91  90.10 pr:    129.93, r:     259.86
UM TTTSOLUTION  5:  16 366(sub) 624(all), oC(40, 4)    5.57   16.78    5.56  89.92  89.48  90.09 pr:    259.71, r:     519.41
UM TTTSOLUTION  6:  17 413(sub) 530(all), hR( 9, 8)    3.92    3.95   19.38  89.94  90.09 119.87 pr:     86.67, r:     260.01
Peak table: 500(sub) 645(all)
Best cell:   427 indexed, Niggli cF( 1,12):     5.59     5.57     5.56    90.58    89.94    89.97 prim:     43.33, red:     173.31
UM TTTSOLUTION  1:  18 427(sub) 643(all), cF( 1,12)    5.59    5.57    5.56  90.58  89.94  89.97 pr:     43.33, r:     173.31
UM TTTSOLUTION  2:  19 370(sub) 643(all), cP( 3,10)    5.56    5.57    5.59  90.00  90.04  90.53 pr:    173.25, r:     173.25
UM TTTSOLUTION  3:  20 409(sub) 635(all), tI(18, 7)    8.84    8.82    5.56  89.46  89.86  90.09 pr:    216.68, r:     433.36
UM TTTSOLUTION  4:  21 403(sub) 624(all), tI(15, 7)    3.92    3.95   16.78  90.00  89.91  90.10 pr:    129.93, r:     259.86
UM TTTSOLUTION  5:  22 366(sub) 624(all), oC(40, 4)    5.57   16.78    5.56  89.92  89.48  90.09 pr:    259.71, r:     519.41
UM TTTSOLUTION  6:  23 413(sub) 530(all), hR( 9, 8)    3.92    3.95   19.38  89.94  90.09 119.87 pr:     86.67, r:     260.01
Peak table: 500(sub) 645(all)
Best cell:   427 indexed, Niggli cF( 1,12):     5.59     5.57     5.56    90.58    89.94    89.97 prim:     43.33, red:     173.31
Make subset: 0.00005
Make T-vectors: 0.05555
Make unit cell: 0.08443
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
   UB - matrix:
      -0.006816   -0.005424   -0.007005   (  0.000002    0.000003    0.000002 )
       0.001740   -0.005135    0.002587   (  0.000002    0.000002    0.000002 )
      -0.005625   -0.002150    0.002147   (  0.000003    0.000003    0.000003 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9174(16)   3.9413(11)   3.9463(15)       
      90.34(3)    119.71(4)    119.66(3)    
      V = 43.37(2) 
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
   UB - matrix:
      -0.006814   -0.005425   -0.007000   (  0.000003    0.000002    0.000002 )
       0.001738   -0.005135    0.002586   (  0.000002    0.000001    0.000002 )
      -0.005620   -0.002145    0.002150   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9174(16)   3.9413(11)   3.9463(15)       
      90.34(3)    119.71(4)    119.66(3)    
      V = 43.37(2) 
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
   UB - matrix:
      -0.006814   -0.005425   -0.007000   (  0.000003    0.000002    0.000002 )
       0.001738   -0.005135    0.002586   (  0.000002    0.000001    0.000002 )
      -0.005620   -0.002145    0.002150   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9174(16)   3.9413(11)   3.9463(15)       
      90.34(3)    119.71(4)    119.66(3)    
      V = 43.37(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
   UB - matrix:
      -0.006814   -0.005425   -0.007000   (  0.000003    0.000002    0.000002 )
       0.001738   -0.005135    0.002586   (  0.000002    0.000001    0.000002 )
      -0.005620   -0.002145    0.002150   (  0.000003    0.000002    0.000002 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9174(16)   3.9413(11)   3.9463(15)       
      90.34(3)    119.71(4)    119.66(3)    
      V = 43.37(2) 
   No constraint
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5940(12)  5.5768(16)  5.5607(14)       
      90.59(2)    89.927(19)  89.99(2)    
      V = 173.46(8) 
    unit cell:
       5.5770(4)  5.5770(4)  5.5770(4)       
      90.0       90.0       90.0       
      V = 173.46(2) 
um TTT end at 0.397087 seconds
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5940(12)  5.5768(16)  5.5607(14)       
      90.59(2)    89.927(19)  89.99(2)    
      V = 173.46(8) 
   No constraint
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5940(12)  5.5768(16)  5.5607(14)       
      90.59(2)    89.927(19)  89.99(2)    
      V = 173.46(8) 
    unit cell:
       5.5770(4)  5.5770(4)  5.5770(4)       
      90.0       90.0       90.0       
      V = 173.46(2) 
OTKP changes: 629 1 1 1 
Cycle   1 - Res:     0.056815, da=0.055868, sx=0.001298, sy=0.002970, h=0.002927, k=0.007131, l=0.006070, LM=0.000000
Cycle   2 - Res:     0.052846, da=0.052465, sx=0.000868, sy=0.001440, h=0.002518, k=0.004053, l=0.003821, LM=0.000000
Cycle   3 - Res:     0.052834, da=0.052452, sx=0.000874, sy=0.001439, h=0.002517, k=0.004050, l=0.003823, LM=0.000000
Cycle   4 - Res:     0.052834, da=0.052452, sx=0.000874, sy=0.001439, h=0.002517, k=0.004050, l=0.003823, LM=0.000000
Cycle   5 - Res:     0.052834, da=0.052452, sx=0.000874, sy=0.001439, h=0.002517, k=0.004050, l=0.003823, 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     387.945460    387.830300        -0.11516      8.5547e-05  1
Det. Offset Y     193.401950    193.281340        -0.12061     8.55251e-05  1
Det. Rot. X         3.900000      3.137397       -0.762603     7.36981e-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     134.672541    134.567761        -0.10478     5.35936e-05  1
Cryst. Rot. Y     -28.590717    -29.409815       -0.819099     8.74407e-05  1
Cryst. Rot. Z      78.465811     78.390603      -0.0752079     4.36996e-05  1
Rec. latt. a*       0.178764      0.179107      0.00034355     1.21891e-07  1
Rec. latt. b*       0.179325      0.179298    -2.68633e-05     1.44125e-07  1
Rec. latt. c*       0.179844      0.179619    -0.000224953      1.3269e-07  1
Rec. latt. al*     89.412780     89.557264        0.144484     6.35693e-05  1
Rec. latt. be*     90.072957     89.996277      -0.0766808     5.65737e-05  1
Rec. latt. ga*     90.012918     89.905057       -0.107861     6.02966e-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:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
   No constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
Strong correlation between parameters detected: Det. Rot. X   
Strong correlation between parameters detected: Cryst. Rot. Y 
   No constraint
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003860    0.000869    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002147   -0.002810   -0.002813   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5940(12)  5.5768(16)  5.5607(14)       
      90.59(2)    89.927(19)  89.99(2)    
      V = 173.46(8) 
    unit cell:
       5.5770(4)  5.5770(4)  5.5770(4)       
      90.0       90.0       90.0       
      V = 173.46(2) 
Cycle   1 - Res:     0.056815, da=0.055868, sx=0.001298, sy=0.002970, h=0.002927, k=0.007131, l=0.006070, LM=0.000000
Cycle   2 - Res:     0.052846, da=0.052465, sx=0.000868, sy=0.001440, h=0.002518, k=0.004053, l=0.003821, LM=0.000000
Cycle   3 - Res:     0.052834, da=0.052452, sx=0.000874, sy=0.001439, h=0.002517, k=0.004050, l=0.003823, LM=0.000000
Cycle   4 - Res:     0.052834, da=0.052452, sx=0.000874, sy=0.001439, h=0.002517, k=0.004050, l=0.003823, LM=0.000000
Cycle   5 - Res:     0.052834, da=0.052452, sx=0.000874, sy=0.001439, h=0.002517, k=0.004050, l=0.003823, 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     387.945460    387.830300        -0.11516      8.5547e-05  1
Det. Offset Y     193.401950    193.281340        -0.12061     8.55251e-05  1
Det. Rot. X         3.900000      3.137397       -0.762603     7.36981e-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     134.672541    134.567761        -0.10478     5.35936e-05  1
Cryst. Rot. Y     -28.590717    -29.409815       -0.819099     8.74407e-05  1
Cryst. Rot. Z      78.465811     78.390603      -0.0752079     4.36996e-05  1
Rec. latt. a*       0.178764      0.179107      0.00034355     1.21891e-07  1
Rec. latt. b*       0.179325      0.179298    -2.68633e-05     1.44125e-07  1
Rec. latt. c*       0.179844      0.179619    -0.000224953      1.3269e-07  1
Rec. latt. al*     89.412780     89.557264        0.144484     6.35693e-05  1
Rec. latt. be*     90.072957     89.996277      -0.0766808     5.65737e-05  1
Rec. latt. ga*     90.012918     89.905057       -0.107861     6.02966e-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:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
   No constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
   No constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 643 obs out of 645 (total:645,skipped:0) (99.69%)
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.83, y0: 193.28, 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_7295\exp_7295.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\bup\exp_7295_Thu-Sep-19-11-39-18-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:14017.0, Ph:8402.0, V:4952.0;  
MEMORY INFO: Process info - Handles: 1064, Memory: PF:289.1,peak PF: 321.4, WS: 257.1, peak WS: 288.6
MEMORY INFO: RED G:5.2,H:0.5 (#1019),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_7295\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\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 11:39:31 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Data reduction with user settings (from the wizard)
   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
Lattice type F selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.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: m-3 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:39:31 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Maximum reflection width (in deg): 0.52
I/sigma threshold: 7.00

   UB - matrix:
       0.000788   -0.003409    0.002807   (  0.000001    0.000001    0.000001 )
      -0.003836    0.000900    0.002175   (  0.000001    0.000001    0.000001 )
      -0.002208   -0.002797   -0.002778   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5832(9)  5.5775(10)  5.5675(10)       
      90.443(14) 90.003(14)  90.095(14)  
      V = 173.37(5) 
    unit cell:
       5.5760(4)  5.5760(4)  5.5760(4)       
      90.0       90.0       90.0       
      V = 173.37(2) 
Lattice type F used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 239 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_7295\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=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_431.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.rpb
17 of 193 peaks identified as outliers and rejected
176 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
176 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
176 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.25- 1.68  |        18    |    0.043 ( 0.004)   |    0.043 ( 0.004)   |    1.027 ( 0.233)   |
  1.68- 1.29  |        18    |    0.043 ( 0.005)   |    0.042 ( 0.004)   |    0.885 ( 0.245)   |
  1.28- 1.25  |        18    |    0.044 ( 0.019)   |    0.046 ( 0.020)   |    0.809 ( 0.216)   |
  1.25- 1.14  |        18    |    0.043 ( 0.005)   |    0.041 ( 0.003)   |    0.749 ( 0.210)   |
  1.14- 1.07  |        18    |    0.042 ( 0.004)   |    0.039 ( 0.004)   |    0.674 ( 0.293)   |
  1.07- 0.94  |        18    |    0.041 ( 0.004)   |    0.043 ( 0.011)   |    0.705 ( 0.299)   |
  0.94- 0.93  |        18    |    0.042 ( 0.004)   |    0.041 ( 0.003)   |    0.689 ( 0.182)   |
  0.93- 0.88  |        18    |    0.043 ( 0.003)   |    0.041 ( 0.004)   |    0.676 ( 0.152)   |
  0.88- 0.84  |        18    |    0.044 ( 0.006)   |    0.042 ( 0.006)   |    0.740 ( 0.285)   |
  0.84- 0.80  |        14    |    0.044 ( 0.005)   |    0.041 ( 0.003)   |    0.741 ( 0.120)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.25- 0.80  |       176    |    0.043 ( 0.007)   |    0.042 ( 0.008)   |    0.770 ( 0.256)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
   UB - matrix:
       0.000787   -0.003407    0.002806   (  0.000001    0.000001    0.000001 )
      -0.003831    0.000901    0.002177   (  0.000001    0.000001    0.000001 )
      -0.002214   -0.002795   -0.002772   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5851(11)  5.5806(11)  5.5715(11)       
      90.419(16)  90.018(16)  90.153(16)  
      V = 173.65(6) 
OTKP changes: 176 1 1 1 
OTKP changes: 176 1 1 1 
OTKP changes: 176 1 1 1 
OTKP changes: 176 1 1 1 
   No constraint
   UB - matrix:
       0.000787   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003830    0.000901    0.002177   (  0.000001    0.000001    0.000001 )
      -0.002214   -0.002795   -0.002772   (  0.000000    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000787   -0.003407    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003830    0.000901    0.002177   (  0.000001    0.000001    0.000001 )
      -0.002214   -0.002795   -0.002772   (  0.000000    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
    unit cell:
       5.5860(8)  5.5810(9)  5.5721(8)       
      90.427(13) 90.016(12) 90.161(12) 
      V = 173.71(5) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.71(5) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 239 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
    unit cell:
       5.5860(8)  5.5810(9)  5.5721(8)       
      90.427(13) 90.016(12) 90.161(12) 
      V = 173.71(5) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.71(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
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_7295\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=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.rpb
14 of 197 peaks identified as outliers and rejected
183 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
183 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
183 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 1.68  |        18    |    0.043 ( 0.004)   |    0.043 ( 0.004)   |    1.104 ( 0.152)   |
  1.68- 1.40  |        18    |    0.043 ( 0.005)   |    0.042 ( 0.005)   |    0.868 ( 0.259)   |
  1.39- 1.25  |        18    |    0.044 ( 0.019)   |    0.046 ( 0.020)   |    0.794 ( 0.218)   |
  1.25- 1.14  |        18    |    0.043 ( 0.003)   |    0.041 ( 0.003)   |    0.736 ( 0.215)   |
  1.14- 1.07  |        18    |    0.043 ( 0.006)   |    0.040 ( 0.004)   |    0.727 ( 0.275)   |
  1.07- 0.94  |        18    |    0.041 ( 0.003)   |    0.040 ( 0.003)   |    0.684 ( 0.315)   |
  0.94- 0.94  |        18    |    0.041 ( 0.004)   |    0.040 ( 0.003)   |    0.649 ( 0.205)   |
  0.93- 0.88  |        18    |    0.043 ( 0.003)   |    0.042 ( 0.004)   |    0.680 ( 0.184)   |
  0.88- 0.85  |        18    |    0.043 ( 0.004)   |    0.041 ( 0.003)   |    0.750 ( 0.242)   |
  0.85- 0.80  |        21    |    0.044 ( 0.006)   |    0.043 ( 0.006)   |    0.751 ( 0.241)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 0.80  |       183    |    0.043 ( 0.007)   |    0.042 ( 0.007)   |    0.774 ( 0.265)   |

Optimal grid size for profile fitting: 7 x 7


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- 0.9  |        18    |    0.043 ( 0.004)   |    0.043 ( 0.004)   |    1.063 ( 0.221)   |
  0.9- 1.0  |        18    |    0.043 ( 0.004)   |    0.041 ( 0.004)   |    0.906 ( 0.238)   |
  1.0- 1.1  |        18    |    0.045 ( 0.019)   |    0.047 ( 0.020)   |    0.788 ( 0.222)   |
  1.1- 1.3  |        18    |    0.042 ( 0.003)   |    0.041 ( 0.003)   |    0.721 ( 0.211)   |
  1.3- 1.3  |        18    |    0.044 ( 0.006)   |    0.041 ( 0.004)   |    0.743 ( 0.271)   |
  1.3- 1.5  |        18    |    0.041 ( 0.004)   |    0.039 ( 0.002)   |    0.682 ( 0.323)   |
  1.5- 1.5  |        18    |    0.042 ( 0.003)   |    0.040 ( 0.003)   |    0.660 ( 0.207)   |
  1.5- 1.6  |        19    |    0.043 ( 0.003)   |    0.042 ( 0.004)   |    0.679 ( 0.178)   |
  1.6- 1.7  |        18    |    0.042 ( 0.005)   |    0.041 ( 0.004)   |    0.710 ( 0.265)   |
  1.7- 1.8  |        20    |    0.046 ( 0.006)   |    0.043 ( 0.005)   |    0.792 ( 0.216)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       183    |    0.043 ( 0.007)   |    0.042 ( 0.007)   |    0.774 ( 0.265)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0052 b=0.99
 e2 dimension: a=-0.0428 b=1.06
 e3 dimension: a=-0.3748 b=1.49

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       419 lp-corr:         1
Maximum peak integral for reflections I/sig<=    100 - raw:     13235 lp-corr:       300
Maximum peak integral for reflections I/sig<=  10000 - raw:    391800 lp-corr:      1044
PROFFITPEAK - Finished at Thu Sep 19 11:39:35 2024
PROFFITMAIN - Started at Thu Sep 19 11:39:35 2024
OTKP changes: 183 1 1 1 
   No constraint
   UB - matrix:
       0.000787   -0.003406    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003834    0.000896    0.002172   (  0.000001    0.000001    0.000001 )
      -0.002206   -0.002797   -0.002777   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000787   -0.003406    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003834    0.000896    0.002172   (  0.000001    0.000001    0.000001 )
      -0.002206   -0.002797   -0.002777   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 183 obs out of 183 (total:183,skipped:0) (100.00%)
    unit cell:
       5.5872(8)  5.5810(8)  5.5712(8)       
      90.448(12) 90.010(12) 90.146(12) 
      V = 173.72(4) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.72(5) 

*** 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_7295\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 247 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 183 obs out of 183 (total:183,skipped:0) (100.00%)
    unit cell:
       5.5872(8)  5.5810(8)  5.5712(8)       
      90.448(12) 90.010(12) 90.146(12) 
      V = 173.72(4) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.72(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 183 obs out of 183 (total:183,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.004492    0.000011    0.000001   (  0.000001    0.000001    0.000001 )
       0.000000    0.004498    0.000035   (  0.000001    0.000001    0.000001 )
      -0.000000   -0.000000    0.004505   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004492    0.000011    0.000001   (  0.000001    0.000001    0.000001 )
       0.000000    0.004498    0.000035   (  0.000001    0.000001    0.000001 )
      -0.000000   -0.000000    0.004505   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 183 obs out of 183 (total:183,skipped:0) (100.00%)
    unit cell:
       5.5872(7)  5.5810(8)  5.5712(9)       
      90.448(12) 90.010(12) 90.146(11) 
      V = 173.72(4) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.72(5) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_431.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 2 reflections under beam stop or inside a detector rejection region
 6 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.004492    0.000011    0.000001   (  0.000001    0.000001    0.000001 )
       0.000000    0.004498    0.000035   (  0.000001    0.000001    0.000001 )
      -0.000000   -0.000000    0.004505   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004492    0.000011    0.000001   (  0.000001    0.000001    0.000001 )
       0.000000    0.004498    0.000035   (  0.000001    0.000001    0.000001 )
      -0.000000   -0.000000    0.004505   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 183 obs out of 183 (total:183,skipped:0) (100.00%)
    unit cell:
       5.5872(7)  5.5810(8)  5.5712(9)       
      90.448(12) 90.010(12) 90.146(11) 
      V = 173.72(4) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.72(5) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
 6 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.rrpprof
219 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:39:37 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Laue class: 2/m3bar - Friedel mate is equivalent
Lattice type: F-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=155.0000 max=372906.0000
PROFFIT INFO: signal sum lp corr: min=2.9924 max=934.8883
PROFFIT INFO: background sum: min=115.0000 max=16148.0000
PROFFIT INFO: background sum sig2: min=115.0000 max=33219.0000
PROFFIT INFO: num of signal pixels: min=58 max=459
PROFFIT INFO: Inet: min=2992.4082 max=934888.3125
PROFFIT INFO: sig(Inet): min=137.3288 max=3621.1660
PROFFIT INFO: Inet/sig(Inet): min=8.74 max=588.33
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)        0       0       0       0       0       0      23      65      99     165     219
Percent      0.0     0.0     0.0     0.0     0.0     0.0    10.5    29.7    45.2    75.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          219    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          219    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    934888-    505719            21        646521.17         236.03     100.00
    500377-    321685            21        429630.81         180.69     100.00
    267460-    194520            21        223811.61         132.10     100.00
    186113-    149187            21        166132.38          96.23     100.00
    147822-    121962            21        136232.61          84.49     100.00
    121883-     73865            21         95602.52          83.70     100.00
     68084-     42350            21         52151.76          50.00     100.00
     40591-     17692            21         25925.62          31.13     100.00
     17102-      9480            21         13097.14          19.64     100.00
      9445-      2992            30          7411.45          15.13     100.00
------------------------------------------------------------------------------------
    934888-      2992           219        172573.34          89.72     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            21        432605.04         218.55      100.00
      1.68-      1.39            21        215867.63         147.86      100.00
      1.39-      1.25            21        152508.20          82.22      100.00
      1.25-      1.14            21        411067.81         150.01      100.00
      1.14-      1.07            21        127980.13          58.05      100.00
      1.07-      0.94            21         52658.83          39.77      100.00
      0.94-      0.94            21         10625.16          18.48      100.00
      0.94-      0.93            21        145231.03          83.89      100.00
      0.93-      0.85            21        147051.85          73.55      100.00
      0.85-      0.81            30         72868.41          44.27      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           219        172573.34          89.72      100.00
 
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_7295\plots_red\exp_7295_absscale.dat
Started at Thu Sep 19 11:39:37 2024
Sorting 219 observations
22 unique observations with >     7.00 F2/sig(F2)
219 observations in 1 runs
Run #  start #  end #  total #
    1       5     475     471
Total number of frames 471
Maximum number of 22 frame scales suggested for reliable scaling
Glued frame scales: 22 frame = 1 scale
219 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
219 observations >     7.00 F2/sig(F2)
219 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
Removing 'redundancy=1' reflections
Average redundancy: 10.0 (Out of 219 removed 0 = 219, unique = 22)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m3bar
 
219 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
22 unique data precomputed (should be 22)
22 unique data with 219 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 10.0 (Out of 219 removed 0 = 219, unique = 22)
22 unique data precomputed (should be 22)
22 unique data with 219 observations
RMS deviation of equivalent data = 0.39684
Rint = 0.24890
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.23033,  wR=   0.45009
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.21613,  wR=   0.38345,  Acormin=0.003,  Acormax=0.006, Acor_av=0.004
 F test:    Probability=0.759, F=     1.107
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.21259,  wR=   0.38294,  Acormin=0.003,  Acormax=0.006, Acor_av=0.004
 F test:    Probability=0.794, F=     1.126

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:    0.24890
There are 22 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 26 pars with 351 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.39684
Using Levenberg-Marquardt:    0.00010
New wR=   0.27848
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24890 with corrections    0.21061
Rint for all data:        0.24890 with corrections    0.21061
1 observations identified as outliers and rejected
Cycle 2
wR=   0.23197
Using Levenberg-Marquardt:    0.00001
New wR=   0.21311
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24929 with corrections    0.19915
Rint for all data:        0.24890 with corrections    0.20662
0 observations identified as outliers and rejected
Cycle 3
wR=   0.21311
Using Levenberg-Marquardt:    0.00000
New wR=   0.20717
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24929 with corrections    0.19784
Rint for all data:        0.24890 with corrections    0.20594
0 observations identified as outliers and rejected
Cycle 4
wR=   0.20717
Using Levenberg-Marquardt:    0.00000
New wR=   0.20389
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24929 with corrections    0.19661
Rint for all data:        0.24890 with corrections    0.20492
0 observations identified as outliers and rejected
Cycle 5
wR=   0.20389
Using Levenberg-Marquardt:    0.00000
New wR=   0.20215
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24929 with corrections    0.19637
Rint for all data:        0.24890 with corrections    0.20479
0 observations identified as outliers and rejected
Final wR=   0.20215
Final frame scales: Min=  0.6332 Max=  1.6549
Final absorption correction factors: Amin=  0.4432 Amax=  1.5700
PROFFIT INFO: Inet (after scale3 abspack): min=2725.9851 max=681971.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=129.5840 max=5029.8018

******************************************************************************
*                 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_7295\exp_7295.tmp
Laue: 12, Friedel: 1
Min/max for: run:1/1 frame:6/476
219 reflections read from tmp file
88 reflections are rejected (87 as outliers, 1 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      1      3      1      2      1      3      2      0      5

Initial Chi^2=   1.56941
Cycle 1, Chi^2=   0.81730
Current error model SIG(F2)^2 =  11.47*(I_RAW + I_BACK)+(0.06762*<F2>)^2
Cycle 2, Chi^2=   0.99245
Current error model SIG(F2)^2 =  15.92*(I_RAW + I_BACK)+(0.03595*<F2>)^2
Cycle 3, Chi^2=   1.00997
Current error model SIG(F2)^2 =  19.40*(I_RAW + I_BACK)+(0.02182*<F2>)^2
Cycle 4, Chi^2=   1.00410
Current error model SIG(F2)^2 =  20.76*(I_RAW + I_BACK)+(0.01673*<F2>)^2
Cycle 5, Chi^2=   1.00080
Current error model SIG(F2)^2 =  21.07*(I_RAW + I_BACK)+(0.01566*<F2>)^2
Cycle 6, Chi^2=   1.00013
Current error model SIG(F2)^2 =  21.12*(I_RAW + I_BACK)+(0.01549*<F2>)^2
Cycle 7, Chi^2=   1.00002
Current error model SIG(F2)^2 =  21.13*(I_RAW + I_BACK)+(0.01547*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =  21.13*(I_RAW + I_BACK)+(0.01547*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    681972-    419039            21        541917.93         260.27     100.00
    414786-    320730            21        376676.83         168.76     100.00
    317454-    171910            21        229517.36         124.49     100.00
    169784-    137146            21        152750.97          84.87     100.00
    133628-    104086            21        120387.50          87.05     100.00
    104052-     89524            21         96657.41          81.10     100.00
     89202-     36403            21         61230.33          51.99     100.00
     36113-     14654            21         26644.85          35.10     100.00
     13805-      7348            21          9809.57          20.89     100.00
      7347-      2726            30          5743.29          14.76     100.00
------------------------------------------------------------------------------------
    681972-      2726           219        155706.61          89.72     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            21        401657.42         218.55      100.00
      1.68-      1.39            21        221990.14         147.86      100.00
      1.39-      1.25            21        128182.17          82.22      100.00
      1.25-      1.14            21        354787.58         150.01      100.00
      1.14-      1.07            21        111963.26          58.05      100.00
      1.07-      0.94            21         45880.97          39.77      100.00
      0.94-      0.94            21          8189.91          18.48      100.00
      0.94-      0.93            21        133843.92          83.89      100.00
      0.93-      0.85            21        112949.88          73.55      100.00
      0.85-      0.81            30         73046.53          44.27      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           219        155706.61          89.72      100.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            21        401657.42         218.55      100.00
      3.22-      1.39            42        311823.78         183.21      100.00
      3.22-      1.25            63        250609.91         149.54      100.00
      3.22-      1.14            84        276654.33         149.66      100.00
      3.22-      1.07           105        243716.11         131.34      100.00
      3.22-      0.94           126        210743.59         116.08      100.00
      3.22-      0.94           147        181807.35         102.13      100.00
      3.22-      0.93           168        175811.92          99.85      100.00
      3.22-      0.85           189        168827.25          96.93      100.00
      3.22-      0.81           219        155706.61          89.72      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           219        155706.61          89.72      100.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:681971.750,used system gain:1.0)!

Without outlier rejection...
Rint      0.205; Rsigma      0.009:  data 219  -> merged 22
With outlier rejection (microED)...
Rint      0.044; Rsigma      0.010:  data 86  -> merged 22
Rejected total: 133, method 'ADD' 121, method 'SUB' 12

Completeness
direct cell (a, b, c) = (5.580, 5.580, 5.580), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805366, 3.221466


completeness table (Laue group: Fm-3, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        2        2     2.00   100.00        4
   2.79 -    1.97        2        2     2.00   100.00        4
   1.68 -    1.61        2        2     2.00   100.00        4
   1.39 -    1.28        2        2     6.00   100.00       12
   1.25 -    1.25        2        2     3.50   100.00        7
   1.14 -    1.07        2        2     4.50   100.00        9
   1.07 -    0.99        2        2     3.00   100.00        6
   0.94 -    0.94        2        2    11.00   100.00       22
   0.93 -    0.93        2        2     2.00   100.00        4
   0.88 -    0.81        5        5     3.20   100.00       16
 ---------------------------------------------------------------
   5.59 -    0.81       23       23     3.83   100.00       88
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:39:37 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: 

   5.587231   5.580970   5.571228  90.4484  90.0103  90.1464 

      86 Reflections read from file exp_7295.hkl; mean (I/sigma) =   73.90



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


N (total) =           0      0      0      0     52      0     63     61     86


N (int>3sigma) =      0      0      0      0     52      0     63     61     86


Mean intensity =    0.0    0.0    0.0    0.0    2.2    0.0   12.2   15.3   12.3


Mean int/sigma =    0.0    0.0    0.0    0.0   31.1    0.0   78.2   88.8   73.9

Lattice type: F chosen          Volume:       173.72

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.927    3.944    3.945   60.24   60.29   60.17 

Niggli form:     a.a =    15.425      b.b =    15.551      c.c =    15.561
                 b.c =     7.722      a.c =     7.677      a.b =     7.705 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.190         CUBIC F-lattice R(int) = 0.131 [    64] Vol =    173.7
Cell:    5.571   5.581   5.587   90.15   90.01   90.45    Volume:       173.72
Matrix: 0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.204  RHOMBOHEDRAL R-lattice R(int) = 0.120 [    50] Vol =    130.3
Cell:    3.945   3.954   9.630   90.23   89.74  119.85    Volume:       130.29
Matrix: 0.5000  0.0000 -0.5000 -0.5000  0.5000  0.0000  1.0000  1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.204  RHOMBOHEDRAL R-lattice R(int) = 0.048 [    16] Vol =    130.3 Trigonal
Cell:    3.945   3.954   9.630   90.23   89.74  119.85    Volume:       130.29
Matrix: 0.5000  0.0000 -0.5000 -0.5000  0.5000  0.0000  1.0000  1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.132  RHOMBOHEDRAL R-lattice R(int) = 0.137 [    49] Vol =    130.3
Cell:    3.927   3.945   9.697   89.99   90.15  119.88    Volume:       130.29
Matrix: 0.0000 -0.5000 -0.5000 -0.5000  0.0000  0.5000 -1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.132  RHOMBOHEDRAL R-lattice R(int) = 0.283 [    14] Vol =    130.3 Trigonal
Cell:    3.927   3.945   9.697   89.99   90.15  119.88    Volume:       130.29
Matrix: 0.0000 -0.5000 -0.5000 -0.5000  0.0000  0.5000 -1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.037  ORTHORHOMBIC I-lattice R(int) = 0.068 [    50] Vol =     86.9
Cell:    3.927   3.958   5.587   89.90   89.89   89.90    Volume:        86.86
Matrix: 0.0000  0.5000  0.5000  0.0000  0.5000 -0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.358  ORTHORHOMBIC I-lattice R(int) = 0.135 [    47] Vol =     86.9
Cell:    3.945   5.581   3.945   89.79   89.84   90.42    Volume:        86.86
Matrix:-0.5000  0.0000 -0.5000  0.0000 -1.0000  0.0000 -0.5000  0.0000  0.5000
------------------------------------------------------------------------------
Option: [10]  err=   0.135    MONOCLINIC I-lattice R(int) = 0.123 [    37] Vol =     86.9
Cell:    3.945   3.945   5.581   90.21   90.42   90.16    Volume:        86.86
Matrix:-0.5000  0.0000 -0.5000  0.5000  0.0000 -0.5000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.031    MONOCLINIC I-lattice R(int) = 0.064 [    43] Vol =     86.9
Cell:    3.927   3.958   5.587   90.10   90.11   89.90    Volume:        86.86
Matrix: 0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [27]  err=   0.036    MONOCLINIC I-lattice R(int) = 0.068 [    37] Vol =     86.9
Cell:    3.958   3.927   5.587   90.11   90.10   89.90    Volume:        86.86
Matrix: 0.0000  0.5000 -0.5000  0.0000  0.5000  0.5000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [17]  err=   0.083    MONOCLINIC I-lattice R(int) = 0.068 [    37] Vol =     86.9
Cell:    5.587   3.927   3.958   89.90   90.10   90.11    Volume:        86.86
Matrix:-1.0000  0.0000  0.0000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.054 [    27] Vol =     43.4
Cell:    3.927   3.944   3.945   60.24   60.29   60.17    Volume:        43.43
Matrix: 0.0000 -0.5000 -0.5000 -0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      0      0      0     52      0     54     61     86


N (int>3sigma) =      0      0      0      0     52      0     54     61     86


Mean intensity =    0.0    0.0    0.0    0.0    2.2    0.0   13.0   15.3   12.3


Mean int/sigma =    0.0    0.0    0.0    0.0   31.1    0.0   88.3   88.8   73.9


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 0.931 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4    11    30
 N I>3s    4     4    11    30
 <I>    26.5  26.5  41.8   3.2
 <I/s> 137.0 137.0 171.5  41.8


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.101       64
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.114       54
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.131       64
           F432 1 1   209     A     Y     Y     N     N        4       2    0.142       66
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.127       58
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.142       67
 0kl, hhl, 00l, 0k0, h00, with too little data to consider diffraction symbol

 F-43m		 -43m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x, z                           (14) -y,-x, z 
 (15)  y,-x,-z                           (16) -y, x,-z 
 (17)  x, z, y                           (18) -x, z,-y 
 (19) -x,-z, y                           (20)  x,-z,-y 
 (21)  z, y, x                           (22)  z,-y,-x 
 (23) -z, y,-x                           (24) -z,-y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295 in F-43m 
REM F-43m (#216 in standard setting)
CELL 0.02510   5.571228   5.580970   5.587231  90.1464  90.0103  90.4484
ZERR    3.00   0.000902   0.000793   0.000698   0.0111   0.0116   0.0124
LATT -4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x, z 
SYMM -y,-x, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM  x, z, y 
SYMM -x, z,-y 
SYMM -x,-z, y 
SYMM  x,-z,-y 
SYMM  z, y, x 
SYMM  z,-y,-x 
SYMM -z, y,-x 
SYMM -z,-y, x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5797 5.5797 5.5797 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 219,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 169
Resolution range: ( 3.227 - 0.804)
number of symmetry operations: 96
number of primitive operations: 24
space group: 216 F-43m
lattice type: F, laue group: m-3m
point group name: PG-43m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  Z

symmetry 14  -Y,  -X,  Z

symmetry 15  Y,  -X,  -Z

symmetry 16  -Y,  X,  -Z

symmetry 17  X,  Z,  Y

symmetry 18  -X,  Z,  -Y

symmetry 19  -X,  -Z,  Y

symmetry 20  X,  -Z,  -Y

symmetry 21  Z,  Y,  X

symmetry 22  Z,  -Y,  -X

symmetry 23  -Z,  Y,  -X

symmetry 24  -Z,  -Y,  X

symmetry 25  X,  Y+1/2,  Z+1/2

symmetry 26  -X,  -Y+1/2,  Z+1/2

symmetry 27  -X,  Y+1/2,  -Z+1/2

symmetry 28  X,  -Y+1/2,  -Z+1/2

symmetry 29  Z,  X+1/2,  Y+1/2

symmetry 30  Z,  -X+1/2,  -Y+1/2

symmetry 31  -Z,  -X+1/2,  Y+1/2

symmetry 32  -Z,  X+1/2,  -Y+1/2

symmetry 33  Y,  Z+1/2,  X+1/2

symmetry 34  -Y,  Z+1/2,  -X+1/2

symmetry 35  Y,  -Z+1/2,  -X+1/2

symmetry 36  -Y,  -Z+1/2,  X+1/2

symmetry 37  Y,  X+1/2,  Z+1/2

symmetry 38  -Y,  -X+1/2,  Z+1/2

symmetry 39  Y,  -X+1/2,  -Z+1/2

symmetry 40  -Y,  X+1/2,  -Z+1/2

symmetry 41  X,  Z+1/2,  Y+1/2

symmetry 42  -X,  Z+1/2,  -Y+1/2

symmetry 43  -X,  -Z+1/2,  Y+1/2

symmetry 44  X,  -Z+1/2,  -Y+1/2

symmetry 45  Z,  Y+1/2,  X+1/2

symmetry 46  Z,  -Y+1/2,  -X+1/2

symmetry 47  -Z,  Y+1/2,  -X+1/2

symmetry 48  -Z,  -Y+1/2,  X+1/2

symmetry 49  X+1/2,  Y,  Z+1/2

symmetry 50  -X+1/2,  -Y,  Z+1/2

symmetry 51  -X+1/2,  Y,  -Z+1/2

symmetry 52  X+1/2,  -Y,  -Z+1/2

symmetry 53  Z+1/2,  X,  Y+1/2

symmetry 54  Z+1/2,  -X,  -Y+1/2

symmetry 55  -Z+1/2,  -X,  Y+1/2

symmetry 56  -Z+1/2,  X,  -Y+1/2

symmetry 57  Y+1/2,  Z,  X+1/2

symmetry 58  -Y+1/2,  Z,  -X+1/2

symmetry 59  Y+1/2,  -Z,  -X+1/2

symmetry 60  -Y+1/2,  -Z,  X+1/2

symmetry 61  Y+1/2,  X,  Z+1/2

symmetry 62  -Y+1/2,  -X,  Z+1/2

symmetry 63  Y+1/2,  -X,  -Z+1/2

symmetry 64  -Y+1/2,  X,  -Z+1/2

symmetry 65  X+1/2,  Z,  Y+1/2

symmetry 66  -X+1/2,  Z,  -Y+1/2

symmetry 67  -X+1/2,  -Z,  Y+1/2

symmetry 68  X+1/2,  -Z,  -Y+1/2

symmetry 69  Z+1/2,  Y,  X+1/2

symmetry 70  Z+1/2,  -Y,  -X+1/2

symmetry 71  -Z+1/2,  Y,  -X+1/2

symmetry 72  -Z+1/2,  -Y,  X+1/2

symmetry 73  X+1/2,  Y+1/2,  Z

symmetry 74  -X+1/2,  -Y+1/2,  Z

symmetry 75  -X+1/2,  Y+1/2,  -Z

symmetry 76  X+1/2,  -Y+1/2,  -Z

symmetry 77  Z+1/2,  X+1/2,  Y

symmetry 78  Z+1/2,  -X+1/2,  -Y

symmetry 79  -Z+1/2,  -X+1/2,  Y

symmetry 80  -Z+1/2,  X+1/2,  -Y

symmetry 81  Y+1/2,  Z+1/2,  X

symmetry 82  -Y+1/2,  Z+1/2,  -X

symmetry 83  Y+1/2,  -Z+1/2,  -X

symmetry 84  -Y+1/2,  -Z+1/2,  X

symmetry 85  Y+1/2,  X+1/2,  Z

symmetry 86  -Y+1/2,  -X+1/2,  Z

symmetry 87  Y+1/2,  -X+1/2,  -Z

symmetry 88  -Y+1/2,  X+1/2,  -Z

symmetry 89  X+1/2,  Z+1/2,  Y

symmetry 90  -X+1/2,  Z+1/2,  -Y

symmetry 91  -X+1/2,  -Z+1/2,  Y

symmetry 92  X+1/2,  -Z+1/2,  -Y

symmetry 93  Z+1/2,  Y+1/2,  X

symmetry 94  Z+1/2,  -Y+1/2,  -X

symmetry 95  -Z+1/2,  Y+1/2,  -X

symmetry 96  -Z+1/2,  -Y+1/2,  X

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_7295\exp_7295_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: Fm-3	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    583349-   395867       26        9         4       2.2      527075.94     295.96    0.032    0.031    0.048
    395867-   314204       22        6         2       3.0      302192.26     145.42    0.013    0.011    0.024
    314204-   171787       23        4         2       2.0      103700.28     132.08    0.243    0.243    0.344
    171787-   134155       12        5         2       2.5      122307.25      86.31    0.042    0.039    0.067
    134155-   112701       22        4         2       2.0       96732.77      80.41    0.058    0.058    0.082
    112701-    72740       12        6         2       3.0       74188.47      54.24    0.048    0.040    0.085
     72740-    60594       20       12         2       6.0       33862.34      42.13    0.048    0.031    0.101
     60594-    33056       22        9         2       4.5       11545.07      24.59    0.100    0.054    0.165
     33056-     7830       29       17         2       8.5        5733.69      13.75    0.110    0.040    0.120
      7830-        0       16       12         1      12.0        6621.39      16.98    0.092    0.028    0.096
-----------------------------------------------------------------------------------------------------------------
    583349-        0      204       84        21       4.0      108362.14      75.09    0.043    0.039    0.068
 

Statistics vs resolution - point group symmetry: Fm-3	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97       10        4        2                2.0      340779.50    206.47     0.032    0.032    0.045    0.990
  1.97- 1.61       23        4        2                2.0      370379.97    169.91     0.037    0.037    0.052    0.994
  1.61- 1.28       10        4        2                2.0      343862.67    322.92     0.082    0.082    0.116    0.948
  1.28- 1.25       24       14        2                7.0      131359.67     85.80     0.012    0.005    0.010    1.000
  1.25- 1.07       22        5        2                2.5      287508.59    136.68     0.014    0.013    0.024    0.984
  1.07- 0.99       22        9        2                4.5       11545.07     24.59     0.100    0.054    0.165    0.495
  0.99- 0.94       24       16        2                8.0       27259.99     28.74     0.037    0.017    0.033    0.999
  0.94- 0.93       33       12        2                6.0       23624.19     28.57     0.233    0.217    0.373    0.936
  0.93- 0.88       12        5        2                2.5       88974.46     62.29     0.031    0.028    0.051    0.991
  0.88- 0.81       24       11        3                3.7       30665.86     26.39     0.102    0.095    0.139    0.977
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81      204       84       21                4.0      108362.14     75.09     0.043    0.039    0.068    0.987
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97        4        2        2   100.0        2.0      340779.50    227.12     0.032    0.032    0.045    0.990
  1.97- 1.61        4        2        2   100.0        2.0      370379.97    240.19     0.037    0.037    0.052    0.994
  1.61- 1.28        4        2        2   100.0        2.0      343862.67    448.81     0.082    0.082    0.116    0.948
  1.28- 1.25       14        2        2   100.0        7.0      131359.67    203.11     0.012    0.005    0.010    1.000
  1.25- 1.07        5        2        2   100.0        2.5      287508.59    228.30     0.014    0.013    0.024    0.984
  1.07- 0.99        9        2        2   100.0        4.5       11545.07     57.38     0.100    0.054    0.165    0.495
  0.99- 0.94       16        2        2   100.0        8.0       27259.99     73.99     0.037    0.017    0.033    0.999
  0.94- 0.93       12        2        2   100.0        6.0       23624.19     55.26     0.233    0.217    0.373    0.936
  0.93- 0.88        5        2        2   100.0        2.5       88974.46     97.86     0.031    0.028    0.051    0.991
  0.88- 0.81       11        4        3    75.0        3.7       30665.86     44.08     0.102    0.095    0.139    0.977
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       84       22       21    95.5        4.0      108362.14    130.80     0.043    0.039    0.068    0.987
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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:
       0.000787   -0.003406    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003834    0.000896    0.002172   (  0.000001    0.000001    0.000001 )
      -0.002206   -0.002797   -0.002777   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000787   -0.003406    0.002805   (  0.000001    0.000001    0.000001 )
      -0.003834    0.000896    0.002172   (  0.000001    0.000001    0.000001 )
      -0.002206   -0.002797   -0.002777   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5872(7)  5.5810(8)  5.5712(9)       
      90.448(12) 90.010(12) 90.146(11) 
      V = 173.72(4) 
    unit cell:
       5.5797(10)  5.5797(10)  5.5797(10)       
      90.0        90.0        90.0        
      V = 173.72(5) 
Laue class changed...
Point group changed...
Laue class: 4/m3bar2/m - Friedel mate is different
Point group: -43m
Lattice type: F-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 3.00
***************************************************************************************

Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=155.0000 max=372906.0000
PROFFIT INFO: signal sum lp corr: min=2.9924 max=934.8883
PROFFIT INFO: background sum: min=115.0000 max=16148.0000
PROFFIT INFO: background sum sig2: min=115.0000 max=33219.0000
PROFFIT INFO: num of signal pixels: min=58 max=459
PROFFIT INFO: Inet: min=2992.4082 max=934888.3125
PROFFIT INFO: sig(Inet): min=137.3288 max=3621.1660
PROFFIT INFO: Inet/sig(Inet): min=8.74 max=588.33
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)        0       0       0       0       0       0      46     130     198     330     438
Percent      0.0     0.0     0.0     0.0     0.0     0.0    10.5    29.7    45.2    75.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          219    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          219    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    934888-    505719            21        646521.17         236.03     100.00
    500377-    321685            21        429630.81         180.69     100.00
    267460-    194520            21        223811.61         132.10     100.00
    186113-    149187            21        166132.38          96.23     100.00
    147822-    121962            21        136232.61          84.49     100.00
    121883-     73865            21         95602.52          83.70     100.00
     68084-     42350            21         52151.76          50.00     100.00
     40591-     17692            21         25925.62          31.13     100.00
     17102-      9480            21         13097.14          19.64     100.00
      9445-      2992            30          7411.45          15.13     100.00
------------------------------------------------------------------------------------
    934888-      2992           219        172573.34          89.72     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            21        432605.04         218.55      100.00
      1.68-      1.39            21        215867.63         147.86      100.00
      1.39-      1.25            21        152508.20          82.22      100.00
      1.25-      1.14            21        411067.81         150.01      100.00
      1.14-      1.07            21        127980.13          58.05      100.00
      1.07-      0.94            21         52658.83          39.77      100.00
      0.94-      0.94            21         10625.16          18.48      100.00
      0.94-      0.93            21        145231.03          83.89      100.00
      0.93-      0.85            21        147051.85          73.55      100.00
      0.85-      0.81            30         72868.41          44.27      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           219        172573.34          89.72      100.00
 
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_7295\plots_red\exp_7295_absscale.dat
Started at Thu Sep 19 11:39:38 2024
Sorting 219 observations
19 unique observations with >     7.00 F2/sig(F2)
219 observations in 1 runs
Run #  start #  end #  total #
    1       5     475     471
Total number of frames 471
Maximum number of 19 frame scales suggested for reliable scaling
Glued frame scales: 25 frame = 1 scale
219 observations in 1 runs
Run #  start #  end #  total #
    1       0      19      20
Total number of frames 20
219 observations >     7.00 F2/sig(F2)
219 observations in 1 runs
Run #  start #  end #  total #
    1       0      19      20
Total number of frames 20
Removing 'redundancy=1' reflections
Average redundancy: 11.5 (Out of 219 removed 0 = 219, unique = 19)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:0; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 4/m3bar2/m
 
219 observations in 1 runs
Run #  start #  end #  total #
    1       0      19      20
Total number of frames 20
19 unique data precomputed (should be 19)
19 unique data with 219 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.5 (Out of 219 removed 0 = 219, unique = 19)
19 unique data precomputed (should be 19)
19 unique data with 219 observations
RMS deviation of equivalent data = 0.39698
Rint = 0.24947
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.23091,  wR=   0.45019
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.21582,  wR=   0.38353,  Acormin=0.003,  Acormax=0.006, Acor_av=0.004
 F test:    Probability=0.778, F=     1.116
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.21268,  wR=   0.38301,  Acormin=0.003,  Acormax=0.006, Acor_av=0.004
 F test:    Probability=0.805, F=     1.131

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:    0.24947
There are 20 active scales (one needs to be fixed)
Refinement control: frame scale #12 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 24 pars with 300 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.39698
Using Levenberg-Marquardt:    0.00010
New wR=   0.24318
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24947 with corrections    0.20928
Rint for all data:        0.24947 with corrections    0.20928
0 observations identified as outliers and rejected
Cycle 2
wR=   0.24318
Using Levenberg-Marquardt:    0.00001
New wR=   0.21822
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24947 with corrections    0.20005
Rint for all data:        0.24947 with corrections    0.20005
0 observations identified as outliers and rejected
Cycle 3
wR=   0.21822
Using Levenberg-Marquardt:    0.00000
New wR=   0.20966
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24947 with corrections    0.19259
Rint for all data:        0.24947 with corrections    0.19259
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19799
Using Levenberg-Marquardt:    0.00000
New wR=   0.17943
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25191 with corrections    0.18670
Rint for all data:        0.24947 with corrections    0.20234
0 observations identified as outliers and rejected
Cycle 5
wR=   0.17943
Using Levenberg-Marquardt:    0.00000
New wR=   0.17789
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25191 with corrections    0.18831
Rint for all data:        0.24947 with corrections    0.20441
0 observations identified as outliers and rejected
Final wR=   0.17789
Final frame scales: Min=  0.6301 Max=  2.3982
Final absorption correction factors: Amin=  0.3202 Amax=  1.6681
PROFFIT INFO: Inet (after scale3 abspack): min=2065.7166 max=892363.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=98.1971 max=3627.4348

******************************************************************************
*                 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_7295\exp_7295.tmp
Laue: 13, Friedel: 0
Min/max for: run:1/1 frame:6/476
219 reflections read from tmp file
89 reflections are rejected (85 as outliers, 4 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      4      4      3      6      2      1      0      1      3

Initial Chi^2=   1.09201
Cycle 1, Chi^2=   0.84056
Current error model SIG(F2)^2 =   9.99*(I_RAW + I_BACK)+(0.03975*<F2>)^2
Cycle 2, Chi^2=   0.99994
Current error model SIG(F2)^2 =  10.94*(I_RAW + I_BACK)+(0.02693*<F2>)^2
Cycle 3, Chi^2=   1.00265
Current error model SIG(F2)^2 =  12.06*(I_RAW + I_BACK)+(0.02283*<F2>)^2
Cycle 4, Chi^2=   1.00239
Current error model SIG(F2)^2 =  12.74*(I_RAW + I_BACK)+(0.02037*<F2>)^2
Cycle 5, Chi^2=   1.00180
Current error model SIG(F2)^2 =  13.18*(I_RAW + I_BACK)+(0.01879*<F2>)^2
Cycle 6, Chi^2=   1.00126
Current error model SIG(F2)^2 =  13.47*(I_RAW + I_BACK)+(0.01776*<F2>)^2
Cycle 7, Chi^2=   1.00085
Current error model SIG(F2)^2 =  13.65*(I_RAW + I_BACK)+(0.01709*<F2>)^2
Cycle 8, Chi^2=   1.00055
Current error model SIG(F2)^2 =  13.76*(I_RAW + I_BACK)+(0.01667*<F2>)^2
Cycle 9, Chi^2=   1.00036
Current error model SIG(F2)^2 =  13.83*(I_RAW + I_BACK)+(0.01639*<F2>)^2
Cycle 10, Chi^2=   1.00023
Current error model SIG(F2)^2 =  13.88*(I_RAW + I_BACK)+(0.01622*<F2>)^2
Final Chi^2=   1.00023
Final error model SIG(F2)^2 =  13.88*(I_RAW + I_BACK)+(0.01622*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    892363-    414939            21        530388.45         224.99     100.00
    413319-    331891            21        373329.44         182.57     100.00
    330418-    178000            21        232254.88         122.85     100.00
    177296-    143439            21        154851.10         114.45     100.00
    139263-    109996            21        123854.92          83.11     100.00
    108973-     91097            21         99822.31          79.24     100.00
     90860-     35212            21         63430.57          50.76     100.00
     34100-     13871            21         25411.86          35.35     100.00
     13715-      7443            21         10199.17          21.35     100.00
      7394-      2066            30          5646.79          14.66     100.00
------------------------------------------------------------------------------------
    892363-      2066           219        155496.81          89.72     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            21        386095.56         218.55      100.00
      1.68-      1.39            21        232760.29         147.86      100.00
      1.39-      1.25            21        126945.54          82.22      100.00
      1.25-      1.14            21        357941.72         150.01      100.00
      1.14-      1.07            21        111799.09          58.05      100.00
      1.07-      0.94            21         45784.35          39.77      100.00
      0.94-      0.94            21          8543.35          18.48      100.00
      0.94-      0.93            21        137079.62          83.89      100.00
      0.93-      0.85            21        114636.28          73.55      100.00
      0.85-      0.81            30         70016.62          44.27      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           219        155496.81          89.72      100.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            21        386095.56         218.55      100.00
      3.22-      1.39            42        309427.93         183.21      100.00
      3.22-      1.25            63        248600.47         149.54      100.00
      3.22-      1.14            84        275935.78         149.66      100.00
      3.22-      1.07           105        243108.44         131.34      100.00
      3.22-      0.94           126        210221.09         116.08      100.00
      3.22-      0.94           147        181409.99         102.13      100.00
      3.22-      0.93           168        175868.69          99.85      100.00
      3.22-      0.85           189        169065.09          96.93      100.00
      3.22-      0.81           219        155496.81          89.72      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           219        155496.81          89.72      100.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:892363.375,used system gain:1.0)!

Without outlier rejection...
Rint      0.200; Rsigma      0.009:  data 219  -> merged 31
With outlier rejection (microED)...
Rint      0.110; Rsigma      0.011:  data 92  -> merged 31
Rejected total: 127, method 'ADD' 119, method 'SUB' 8

Completeness
direct cell (a, b, c) = (5.580, 5.580, 5.580), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805366, 3.221466


completeness table (Point group: F4bar3m)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        3        3     2.00   100.00        6
   2.79 -    1.68        3        3     2.00   100.00        6
   1.68 -    1.61        3        3     2.00   100.00        6
   1.39 -    1.28        3        3     3.00   100.00        9
   1.25 -    1.14        3        3     2.00   100.00        6
   1.07 -    1.07        3        3     3.67   100.00       11
   1.07 -    0.94        3        3     5.00   100.00       15
   0.94 -    0.93        3        3     4.67   100.00       14
   0.93 -    0.85        3        3     3.00   100.00        9
   0.85 -    0.81        5        5     2.40   100.00       12
 ---------------------------------------------------------------
   5.59 -    0.81       32       32     2.94   100.00       94

Completeness
direct cell (a, b, c) = (5.580, 5.580, 5.580), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805366, 3.221466


completeness table (Laue group: Fm-3m, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        2        2     3.00   100.00        6
   2.79 -    1.97        2        2     2.00   100.00        4
   1.68 -    1.61        2        2     4.00   100.00        8
   1.39 -    1.28        2        2     4.50   100.00        9
   1.25 -    1.14        2        2     3.00   100.00        6
   1.07 -    1.07        2        2     6.50   100.00       13
   0.99 -    0.94        2        2    11.50   100.00       23
   0.93 -    0.93        2        2     3.00   100.00        6
   0.88 -    0.85        2        2     5.50   100.00       11
   0.84 -    0.81        2        2     4.00   100.00        8
 ---------------------------------------------------------------
   5.59 -    0.81       20       20     4.70   100.00       94
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:39:37 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: 

   5.587231   5.580970   5.571228  90.4484  90.0103  90.1464 

      86 Reflections read from file exp_7295.hkl; mean (I/sigma) =   73.90



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


N (total) =           0      0      0      0     52      0     63     61     86


N (int>3sigma) =      0      0      0      0     52      0     63     61     86


Mean intensity =    0.0    0.0    0.0    0.0    2.2    0.0   12.2   15.3   12.3


Mean int/sigma =    0.0    0.0    0.0    0.0   31.1    0.0   78.2   88.8   73.9

Lattice type: F chosen          Volume:       173.72

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.927    3.944    3.945   60.24   60.29   60.17 

Niggli form:     a.a =    15.425      b.b =    15.551      c.c =    15.561
                 b.c =     7.722      a.c =     7.677      a.b =     7.705 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.190         CUBIC F-lattice R(int) = 0.131 [    64] Vol =    173.7
Cell:    5.571   5.581   5.587   90.15   90.01   90.45    Volume:       173.72
Matrix: 0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.204  RHOMBOHEDRAL R-lattice R(int) = 0.120 [    50] Vol =    130.3
Cell:    3.945   3.954   9.630   90.23   89.74  119.85    Volume:       130.29
Matrix: 0.5000  0.0000 -0.5000 -0.5000  0.5000  0.0000  1.0000  1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.204  RHOMBOHEDRAL R-lattice R(int) = 0.048 [    16] Vol =    130.3 Trigonal
Cell:    3.945   3.954   9.630   90.23   89.74  119.85    Volume:       130.29
Matrix: 0.5000  0.0000 -0.5000 -0.5000  0.5000  0.0000  1.0000  1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.132  RHOMBOHEDRAL R-lattice R(int) = 0.137 [    49] Vol =    130.3
Cell:    3.927   3.945   9.697   89.99   90.15  119.88    Volume:       130.29
Matrix: 0.0000 -0.5000 -0.5000 -0.5000  0.0000  0.5000 -1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.132  RHOMBOHEDRAL R-lattice R(int) = 0.283 [    14] Vol =    130.3 Trigonal
Cell:    3.927   3.945   9.697   89.99   90.15  119.88    Volume:       130.29
Matrix: 0.0000 -0.5000 -0.5000 -0.5000  0.0000  0.5000 -1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.037  ORTHORHOMBIC I-lattice R(int) = 0.068 [    50] Vol =     86.9
Cell:    3.927   3.958   5.587   89.90   89.89   89.90    Volume:        86.86
Matrix: 0.0000  0.5000  0.5000  0.0000  0.5000 -0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.358  ORTHORHOMBIC I-lattice R(int) = 0.135 [    47] Vol =     86.9
Cell:    3.945   5.581   3.945   89.79   89.84   90.42    Volume:        86.86
Matrix:-0.5000  0.0000 -0.5000  0.0000 -1.0000  0.0000 -0.5000  0.0000  0.5000
------------------------------------------------------------------------------
Option: [10]  err=   0.135    MONOCLINIC I-lattice R(int) = 0.123 [    37] Vol =     86.9
Cell:    3.945   3.945   5.581   90.21   90.42   90.16    Volume:        86.86
Matrix:-0.5000  0.0000 -0.5000  0.5000  0.0000 -0.5000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.031    MONOCLINIC I-lattice R(int) = 0.064 [    43] Vol =     86.9
Cell:    3.927   3.958   5.587   90.10   90.11   89.90    Volume:        86.86
Matrix: 0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [27]  err=   0.036    MONOCLINIC I-lattice R(int) = 0.068 [    37] Vol =     86.9
Cell:    3.958   3.927   5.587   90.11   90.10   89.90    Volume:        86.86
Matrix: 0.0000  0.5000 -0.5000  0.0000  0.5000  0.5000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [17]  err=   0.083    MONOCLINIC I-lattice R(int) = 0.068 [    37] Vol =     86.9
Cell:    5.587   3.927   3.958   89.90   90.10   90.11    Volume:        86.86
Matrix:-1.0000  0.0000  0.0000  0.0000 -0.5000 -0.5000  0.0000 -0.5000  0.5000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.054 [    27] Vol =     43.4
Cell:    3.927   3.944   3.945   60.24   60.29   60.17    Volume:        43.43
Matrix: 0.0000 -0.5000 -0.5000 -0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      0      0      0     52      0     54     61     86


N (int>3sigma) =      0      0      0      0     52      0     54     61     86


Mean intensity =    0.0    0.0    0.0    0.0    2.2    0.0   13.0   15.3   12.3


Mean int/sigma =    0.0    0.0    0.0    0.0   31.1    0.0   88.3   88.8   73.9


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 0.931 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4    11    30
 N I>3s    4     4    11    30
 <I>    26.5  26.5  41.8   3.2
 <I/s> 137.0 137.0 171.5  41.8


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.101       64
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.114       54
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.131       64
           F432 1 1   209     A     Y     Y     N     N        4       2    0.142       66
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.127       58
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.142       67
 0kl, hhl, 00l, 0k0, h00, with too little data to consider diffraction symbol

 F-43m		 -43m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x, z                           (14) -y,-x, z 
 (15)  y,-x,-z                           (16) -y, x,-z 
 (17)  x, z, y                           (18) -x, z,-y 
 (19) -x,-z, y                           (20)  x,-z,-y 
 (21)  z, y, x                           (22)  z,-y,-x 
 (23) -z, y,-x                           (24) -z,-y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295 in F-43m 
REM F-43m (#216 in standard setting)
CELL 0.02510   5.571228   5.580970   5.587231  90.1464  90.0103  90.4484
ZERR    3.00   0.000902   0.000793   0.000698   0.0111   0.0116   0.0124
LATT -4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x, z 
SYMM -y,-x, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM  x, z, y 
SYMM -x, z,-y 
SYMM -x,-z, y 
SYMM  x,-z,-y 
SYMM  z, y, x 
SYMM  z,-y,-x 
SYMM -z, y,-x 
SYMM -z,-y, x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5797 5.5797 5.5797 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 219,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 169
Resolution range: ( 3.227 - 0.804)
number of symmetry operations: 96
number of primitive operations: 24
space group: 216 F-43m
lattice type: F, laue group: m-3m
point group name: PG-43m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  Z

symmetry 14  -Y,  -X,  Z

symmetry 15  Y,  -X,  -Z

symmetry 16  -Y,  X,  -Z

symmetry 17  X,  Z,  Y

symmetry 18  -X,  Z,  -Y

symmetry 19  -X,  -Z,  Y

symmetry 20  X,  -Z,  -Y

symmetry 21  Z,  Y,  X

symmetry 22  Z,  -Y,  -X

symmetry 23  -Z,  Y,  -X

symmetry 24  -Z,  -Y,  X

symmetry 25  X,  Y+1/2,  Z+1/2

symmetry 26  -X,  -Y+1/2,  Z+1/2

symmetry 27  -X,  Y+1/2,  -Z+1/2

symmetry 28  X,  -Y+1/2,  -Z+1/2

symmetry 29  Z,  X+1/2,  Y+1/2

symmetry 30  Z,  -X+1/2,  -Y+1/2

symmetry 31  -Z,  -X+1/2,  Y+1/2

symmetry 32  -Z,  X+1/2,  -Y+1/2

symmetry 33  Y,  Z+1/2,  X+1/2

symmetry 34  -Y,  Z+1/2,  -X+1/2

symmetry 35  Y,  -Z+1/2,  -X+1/2

symmetry 36  -Y,  -Z+1/2,  X+1/2

symmetry 37  Y,  X+1/2,  Z+1/2

symmetry 38  -Y,  -X+1/2,  Z+1/2

symmetry 39  Y,  -X+1/2,  -Z+1/2

symmetry 40  -Y,  X+1/2,  -Z+1/2

symmetry 41  X,  Z+1/2,  Y+1/2

symmetry 42  -X,  Z+1/2,  -Y+1/2

symmetry 43  -X,  -Z+1/2,  Y+1/2

symmetry 44  X,  -Z+1/2,  -Y+1/2

symmetry 45  Z,  Y+1/2,  X+1/2

symmetry 46  Z,  -Y+1/2,  -X+1/2

symmetry 47  -Z,  Y+1/2,  -X+1/2

symmetry 48  -Z,  -Y+1/2,  X+1/2

symmetry 49  X+1/2,  Y,  Z+1/2

symmetry 50  -X+1/2,  -Y,  Z+1/2

symmetry 51  -X+1/2,  Y,  -Z+1/2

symmetry 52  X+1/2,  -Y,  -Z+1/2

symmetry 53  Z+1/2,  X,  Y+1/2

symmetry 54  Z+1/2,  -X,  -Y+1/2

symmetry 55  -Z+1/2,  -X,  Y+1/2

symmetry 56  -Z+1/2,  X,  -Y+1/2

symmetry 57  Y+1/2,  Z,  X+1/2

symmetry 58  -Y+1/2,  Z,  -X+1/2

symmetry 59  Y+1/2,  -Z,  -X+1/2

symmetry 60  -Y+1/2,  -Z,  X+1/2

symmetry 61  Y+1/2,  X,  Z+1/2

symmetry 62  -Y+1/2,  -X,  Z+1/2

symmetry 63  Y+1/2,  -X,  -Z+1/2

symmetry 64  -Y+1/2,  X,  -Z+1/2

symmetry 65  X+1/2,  Z,  Y+1/2

symmetry 66  -X+1/2,  Z,  -Y+1/2

symmetry 67  -X+1/2,  -Z,  Y+1/2

symmetry 68  X+1/2,  -Z,  -Y+1/2

symmetry 69  Z+1/2,  Y,  X+1/2

symmetry 70  Z+1/2,  -Y,  -X+1/2

symmetry 71  -Z+1/2,  Y,  -X+1/2

symmetry 72  -Z+1/2,  -Y,  X+1/2

symmetry 73  X+1/2,  Y+1/2,  Z

symmetry 74  -X+1/2,  -Y+1/2,  Z

symmetry 75  -X+1/2,  Y+1/2,  -Z

symmetry 76  X+1/2,  -Y+1/2,  -Z

symmetry 77  Z+1/2,  X+1/2,  Y

symmetry 78  Z+1/2,  -X+1/2,  -Y

symmetry 79  -Z+1/2,  -X+1/2,  Y

symmetry 80  -Z+1/2,  X+1/2,  -Y

symmetry 81  Y+1/2,  Z+1/2,  X

symmetry 82  -Y+1/2,  Z+1/2,  -X

symmetry 83  Y+1/2,  -Z+1/2,  -X

symmetry 84  -Y+1/2,  -Z+1/2,  X

symmetry 85  Y+1/2,  X+1/2,  Z

symmetry 86  -Y+1/2,  -X+1/2,  Z

symmetry 87  Y+1/2,  -X+1/2,  -Z

symmetry 88  -Y+1/2,  X+1/2,  -Z

symmetry 89  X+1/2,  Z+1/2,  Y

symmetry 90  -X+1/2,  Z+1/2,  -Y

symmetry 91  -X+1/2,  -Z+1/2,  Y

symmetry 92  X+1/2,  -Z+1/2,  -Y

symmetry 93  Z+1/2,  Y+1/2,  X

symmetry 94  Z+1/2,  -Y+1/2,  -X

symmetry 95  -Z+1/2,  Y+1/2,  -X

symmetry 96  -Z+1/2,  -Y+1/2,  X

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_7295\exp_7295_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: F-43m	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    589068-   405295       18        8         4       2.0      507359.95     264.08    0.050    0.050    0.070
    405295-   295706       30        6         3       2.0      269688.68     131.85    0.197    0.197    0.278
    295706-   174818       16        6         3       2.0      138899.39     165.24    0.052    0.052    0.074
    174818-   134696       26        6         3       2.0      115609.73     101.74    0.226    0.226    0.320
    134696-   112523       22        6         3       2.0       79198.18      75.17    0.100    0.100    0.142
    112523-    76142       18       12         3       4.0       69789.89      54.61    0.158    0.151    0.379
     76142-    43913       14        6         3       2.0       37317.36      38.27    0.219    0.219    0.310
     43913-    32781       19       11         3       3.7       12135.32      24.39    0.088    0.067    0.170
     32781-     9647       16       11         3       3.7        4923.25      12.84    0.128    0.070    0.124
      9647-        0       32       18         2       9.0        6384.74      15.71    0.081    0.029    0.087
-----------------------------------------------------------------------------------------------------------------
    589068-        0      211       90        30       3.0      100480.09      72.60    0.108    0.106    0.159
 

Statistics vs resolution - point group symmetry: F-43m	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97       10        6        3                2.0      295684.81    243.03     0.095    0.095    0.134    0.958
  1.97- 1.61       23        6        3                2.0      281956.45    146.00     0.029    0.029    0.042    0.996
  1.61- 1.28       10        6        3                2.0      295400.97    206.57     0.056    0.056    0.080    0.976
  1.28- 1.14       32        9        3                3.0      101899.98     77.48     0.033    0.030    0.046    0.998
  1.14- 1.07       17        6        3                2.0      154377.58     72.34     0.320    0.320    0.452    0.748
  1.07- 0.99       19       11        3                3.7       12135.32     24.39     0.088    0.067    0.170    0.476
  0.99- 0.93       40       23        3                7.7       24971.51     27.16     0.025    0.010    0.021    1.000
  0.93- 0.88       21        6        3                2.0       95149.10     73.47     0.160    0.160    0.226    0.775
  0.88- 0.84       28       11        3                3.7       23217.07     21.52     0.107    0.095    0.141    0.986
  0.84- 0.81       11        6        3                2.0       71245.61     43.09     0.438    0.438    0.619    0.124
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81      211       90       30                3.0      100480.09     72.60     0.108    0.106    0.159    0.951
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: F-43m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97        6        3        3   100.0        2.0      295684.81    228.37     0.095    0.095    0.134    0.958
  1.97- 1.61        6        3        3   100.0        2.0      281956.45    206.03     0.029    0.029    0.042    0.996
  1.61- 1.28        6        3        3   100.0        2.0      295400.97    224.37     0.056    0.056    0.080    0.976
  1.28- 1.14        9        3        3   100.0        3.0      101899.98    126.96     0.033    0.030    0.046    0.998
  1.14- 1.07        6        3        3   100.0        2.0      154377.58     93.45     0.320    0.320    0.452    0.748
  1.07- 0.99       11        3        3   100.0        3.7       12135.32     47.45     0.088    0.067    0.170    0.476
  0.99- 0.93       23        3        3   100.0        7.7       24971.51     67.35     0.025    0.010    0.021    1.000
  0.93- 0.88        6        3        3   100.0        2.0       95149.10     97.05     0.160    0.160    0.226    0.775
  0.88- 0.84       11        3        3   100.0        3.7       23217.07     37.06     0.107    0.095    0.141    0.986
  0.84- 0.81        6        4        3    75.0        2.0       71245.61     56.08     0.438    0.438    0.619    0.124
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       90       31       30    96.8        3.0      100480.09    100.59     0.108    0.106    0.159    0.951
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): Fm-3m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 2.79        4        1        1   100.0        4.0      146812.66    256.94     0.168    0.097    0.194    0.000
  2.79- 1.97        2        1        1   100.0        2.0      593429.09    322.38     0.059    0.059    0.083    0.000
  1.97- 1.68        2        1        1   100.0        2.0      663367.62    360.70     0.030    0.030    0.042    0.000
  1.68- 1.61        4        1        1   100.0        4.0       91250.87    182.19     0.097    0.056    0.112    0.000
  1.61- 1.39        4        1        1   100.0        4.0      386321.54    359.90     0.060    0.035    0.069    0.000
  1.39- 1.28        2        1        1   100.0        2.0      113559.84     92.82     0.031    0.031    0.044    0.000
  1.28- 1.25        7        1        1   100.0        7.0       30693.32    110.11     0.059    0.024    0.063    0.000
  1.25- 1.14        2        1        1   100.0        2.0      351123.30    279.50     0.032    0.032    0.045    0.000
  1.14- 1.07        4        1        1   100.0        4.0      228971.37    183.10     0.323    0.187    0.373    0.000
  1.07- 0.81       57       10        9    90.0        6.3       32662.87     74.18     0.190    0.115    0.242    0.907
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       88       19       18    94.7        4.9      101511.62    125.43     0.115    0.074    0.118    0.982
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7295/exp_7295_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 92 reflections on 480 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 198 reflections on 39 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 160 reflections on 39 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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_7295\exp_7295_proffitpeak"
Data reduction ended at Thu Sep 19 11:39:39 2024
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 11:41:24 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.83, y0: 193.28, 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_7295\exp_7295.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\bup\exp_7295_Thu-Sep-19-11-41-24-2024.CAP_shape')
