Your current setup file is: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.par

WINDOWS INFORMATION: (44.76a 64-bit (release 17-10-2024))
System version: WINDOWS 10, Build: 19045
Screen resolution:1920x1080 (Primary screen); Fonts: 96; Color: 32 bits; monitors: 1

HYPIX CAMERA INTERFACE
ABS INFO: Face list (0 faces) imported from \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.CAP_shape
Reading tabbin file: "\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_peakhunt"
   No constraint
   UB - matrix:
      -0.000368    0.002860    0.000614   (  0.000008    0.000011    0.000003 )
      -0.003406   -0.000928    0.000360   (  0.000013    0.000018    0.000005 )
       0.001655   -0.001304    0.001101   (  0.000006    0.000009    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000368    0.002860    0.000614   (  0.000008    0.000011    0.000003 )
      -0.003406   -0.000928    0.000360   (  0.000013    0.000018    0.000005 )
       0.001655   -0.001304    0.001101   (  0.000006    0.000009    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 2919 (total:2919,skipped:0) (2.67%)
    unit cell:
       6.62(2)  7.66(2) 19.20(5)       
      89.8(2)  94.3(3)  89.8(3)  
      V = 970(5) 
    unit cell:
       6.603(19)  7.64(4) 19.29(7)       
      90.0       94.8(2)  90.0     
      V = 970(7) 
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 3112 days (Mon May 16 10:42:29 2033)!
XX PMD2
Merging .rrpprof files...
Adding file exp_7301.rrpprof - 2473 reflections
2473 reflections saved to the file \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\tmpmergecompl.rrpprof: 2473 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.7999
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 3810 in range of which 1036 unique 
XX FINDMISSINGHKL INFO: From 2473 read reflections 2473 in range created 855 unique 
XX FINDMISSINGHKL INFO: From 1036 theoretical reflections 181 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.83
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7301.rrpprof - 2473 reflections
Adding file exp_7302.rrpprof - 2489 reflections
4962 reflections saved to the file \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\tmp\tmpmergecompl.rrpprof: 4962 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.7997
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 3814 in range of which 1036 unique 
XX FINDMISSINGHKL INFO: From 4962 read reflections 4962 in range created 1016 unique 
XX FINDMISSINGHKL INFO: From 1036 theoretical reflections 20 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.98
PROFFITMERGECOMPLETNESS FINISHED
PROFFITMERGE: Number of files to merge: 2.
Merging .rrpprof files...
Adding file \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rrpprof
Adding file \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.rrpprof
4962 reflections saved to the file exp_7301_7302.rrpprof
DIR INFO: creating \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\merged_exp_7301_7302\ 
? No *.dat files in the directory \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_*.dat!
Start settings for finalizer2, chemical formula from:
\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\expinfo\exp_7301_sample.ini
Al C H N O
AC7 unit cell: 6.55162 7.48929 18.98178 89.65233 93.97211 90.44413
INPUT: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.rrpprof
OUTPUT: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Machine error default setting:   0.0000
Outlier rejection type: unknown - programming error
Rejection parameter default setting (X-ray): KKM   0.5000 Blessing   6.0000
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Automatic use of scale3 abspack active!
SCALE3 ABSPACK PARS: Laue:2; Friedel:1;
cycles:5; Levenberg-Marq.:0.00000; Sig-cutoff:7.00000
scale restraint esd:0.20000; detector xy correction restraint esd:0.20000; frames in group:4
Detector xy correction grid 4x4, image size 775x385
Is frame scaling 1; Is detector xy correction 0;
Spherical harmonics order: even:4; odd:0
DELETE INFO: Deleting cif file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.cif)
DELETE INFO: Deleting cif_od file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302_dyn.cif_pets)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscale.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscaleint.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscaleres.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_bfactor.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_afactor.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_cover.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_hklplot.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_resolutionstats.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_rint.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_chi2bm.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_chi2am.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_stickabsorption.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_incidence.dat)
DELETE INFO: Deleting grl file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.grl)
DELETE INFO: Deleting ins file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.ins)
DELETE INFO: Deleting eqv file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.eqv)
DELETE INFO: Deleting hkl file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.hkl)
DELETE INFO: Deleting hklgral file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.hklgral)
DELETE INFO: Deleting p4p file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.p4p)
DELETE INFO: Deleting p4pgral file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.p4pgral)
DELETE INFO: Deleting rint file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.rint)
DELETE INFO: Deleting rint_redun file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.rint_redun)
DELETE INFO: Deleting errmod file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.errmod)
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)
Run 2 Omega scan: (-63.000 - 61.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
24 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-939.0000 max=131239.0000
PROFFIT INFO: signal sum lp corr: min=-1.1236 max=117.1623
PROFFIT INFO: background sum: min=3.0000 max=13506.0000
PROFFIT INFO: background sum sig2: min=44.0000 max=12034.0000
PROFFIT INFO: num of signal pixels: min=45 max=1090
PROFFIT INFO: Inet: min=-846.4268 max=117162.2734
PROFFIT INFO: sig(Inet): min=9.4796 max=1308.7463
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=349.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1044    2052    2823    3265    3532    4110    4491    4773    4893    4920    4930
Percent     21.2    41.6    57.3    66.2    71.6    83.4    91.1    96.8    99.2    99.8   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4962    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         4962    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    117162-      4690           493         15733.84          33.82     100.00
      4685-      1721           493          2763.39           9.58     100.00
      1716-       950           493          1281.67           4.93      92.09
       949-       596           493           755.58           2.91      35.29
       595-       373           493           478.88           1.97       9.13
       373-       211           493           289.07           1.27       1.01
       211-        89           493           148.30           0.80       0.20
        89-       -20           493            38.37           0.22       0.00
       -20-      -128           493           -63.21          -0.40       0.00
      -128-      -846           493          -301.91          -1.15       0.00
------------------------------------------------------------------------------------
    117162-      -846          4930          2112.40           5.40      33.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           493         10895.19          24.99       75.86
      1.73-      1.37           493          2595.31           7.28       51.72
      1.37-      1.21           493          2451.72           6.02       45.84
      1.21-      1.08           493          1876.40           4.39       36.71
      1.08-      1.02           493          1035.07           3.16       32.05
      1.02-      0.95           493           634.87           2.11       25.56
      0.95-      0.90           493           534.83           1.95       21.50
      0.90-      0.87           493           491.21           1.74       22.11
      0.87-      0.83           493           314.51           1.26       16.02
      0.83-      0.80           493           294.86           1.05       10.34
------------------------------------------------------------------------------------
      9.48-      0.80          4930          2112.40           5.40       33.77
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscale.dat
Started at Thu Nov  7 09:43:09 2024
Sorting 4930 observations
177 unique observations with >     7.00 F2/sig(F2)
4930 observations in 2 runs
Run #  start #  end #  total #
    1       1     477     477
    2       5     490     963
Total number of frames 963
Maximum number of 177 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
4930 observations in 2 runs
Run #  start #  end #  total #
    1       0      79      80
    2       0      81     162
Total number of frames 162
930 observations >     7.00 F2/sig(F2)
930 observations in 2 runs
Run #  start #  end #  total #
    1       0      76      77
    2       2      80     156
Total number of frames 156
Frame #47 of 156 skipped from refinement
Frame #124 of 156 skipped from refinement
Frame #130 of 156 skipped from refinement
Frame #138 of 156 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #47 of 97 skipped from refinement
B-factor #48 of 97 skipped from refinement
B-factor #97 of 97 skipped from refinement
3 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.5 (Out of 930 removed 104 = 826, unique = 237)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
826 observations in 2 runs
Run #  start #  end #  total #
    1       0      76      77
    2       2      80     156
Total number of frames 156
Frame #47 of 156 skipped from refinement
Frame #124 of 156 skipped from refinement
Frame #130 of 156 skipped from refinement
Frame #138 of 156 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #47 of 97 skipped from refinement
B-factor #48 of 97 skipped from refinement
B-factor #97 of 97 skipped from refinement
3 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
237 unique data precomputed (should be 237)
237 unique data with 826 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.5 (Out of 826 removed 0 = 826, unique = 237)
237 unique data precomputed (should be 237)
237 unique data with 826 observations
RMS deviation of equivalent data = 0.28445
Rint = 0.23635
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.23133,  wR=   0.28995
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14756,  wR=   0.20485,  Acormin=0.192,  Acormax=0.495, Acor_av=0.261
 F test:    Probability=1.000, F=     2.437
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14670,  wR=   0.19821,  Acormin=0.175,  Acormax=0.500, Acor_av=0.268
 F test:    Probability=1.000, F=     2.453
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14379,  wR=   0.19113,  Acormin=0.132,  Acormax=0.588, Acor_av=0.277
 F test:    Probability=1.000, F=     2.527
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14343,  wR=   0.18757,  Acormin=0.141,  Acormax=0.592, Acor_av=0.283
 F test:    Probability=1.000, F=     2.526
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.13899,  wR=   0.18127,  Acormin=0.139,  Acormax=0.762, Acor_av=0.297
 F test:    Probability=1.000, F=     2.657
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12757,  wR=   0.17522,  Acormin=0.154,  Acormax=0.756, Acor_av=0.333
 F test:    Probability=1.000, F=     3.137
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.12682,  wR=   0.17410,  Acormin=0.156,  Acormax=0.756, Acor_av=0.337
 F test:    Probability=1.000, F=     3.157
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.12522,  wR=   0.16885,  Acormin=0.118,  Acormax=0.836, Acor_av=0.354
 F test:    Probability=1.000, F=     3.198
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12253,  wR=   0.16728,  Acormin=0.075,  Acormax=0.820, Acor_av=0.366
 F test:    Probability=1.000, F=     3.274
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12212,  wR=   0.17173,  Acormin=0.169,  Acormax=0.735, Acor_av=0.356
 F test:    Probability=1.000, F=     3.320
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.12182,  wR=   0.17020,  Acormin=0.165,  Acormax=0.748, Acor_av=0.361
 F test:    Probability=1.000, F=     3.318
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.049
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.048
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.046

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:    0.40148
There are 152 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 97 active b-factors (one needs to be fixed)
Refinement control: b-factor #1 fixed
Refinement control: b-factor esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 252 pars with 31878 matrix size
Enough LS memory for 32 threads!
Cycle 1
wR=   0.28445
Using Levenberg-Marquardt:    0.00010
New wR=   0.14432
There are 7 clusters with unrefined scales (size 1-3)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.23635 with corrections    0.10788
Rint for all data:        0.40148 with corrections    0.32260
1 observations identified as outliers and rejected
Cycle 2
wR=   0.14953
Using Levenberg-Marquardt:    0.00001
New wR=   0.34141
Using Levenberg-Marquardt:    0.00010
New wR=   0.34865
Using Levenberg-Marquardt:    0.00100
New wR=   0.25640
Using Levenberg-Marquardt:    0.01000
New wR=   0.13600
There are 7 clusters with unrefined scales (size 1-3)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.23133 with corrections    0.10319
Rint for all data:        0.40148 with corrections    0.32553
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13600
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.13848
Using Levenberg-Marquardt:    1.00000
New wR=   0.13596
There are 7 clusters with unrefined scales (size 1-3)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.23133 with corrections    0.10276
Rint for all data:        0.40148 with corrections    0.32487
Final wR=   0.13596
Final frame scales: Min=  0.5901 Max=  1.2618
B-factors out of range!
Final B-factor corrections: Min=  0.3988 Max=  1.2311
Final absorption correction factors: Amin=  0.5454 Amax=  1.2307
12 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-1342.1882 max=100871.1641
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=4.5638 max=873.8310
PROFFIT INFO: 36 observations on 'bad frames' rejected

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

Input file: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/491
4894 reflections read from tmp file
260 reflections are rejected (249 as outliers, 11 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    223     50    246     71    258     65     87

Initial Chi^2=   2.32505
Cycle 1, Chi^2=   0.96523
Current error model SIG(F2)^2 =   2.43*(I_RAW + I_BACK)+(0.12874*<F2>)^2
Cycle 2, Chi^2=   1.00155
Current error model SIG(F2)^2 =   2.42*(I_RAW + I_BACK)+(0.11280*<F2>)^2
Cycle 3, Chi^2=   1.00124
Current error model SIG(F2)^2 =   2.45*(I_RAW + I_BACK)+(0.10724*<F2>)^2
Cycle 4, Chi^2=   1.00064
Current error model SIG(F2)^2 =   2.47*(I_RAW + I_BACK)+(0.10491*<F2>)^2
Cycle 5, Chi^2=   1.00028
Current error model SIG(F2)^2 =   2.47*(I_RAW + I_BACK)+(0.10391*<F2>)^2
Cycle 6, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.10348*<F2>)^2
Final Chi^2=   1.00012
Final error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.10348*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    100871-      3662           489         12213.69           9.62     100.00
      3662-      1514           489          2306.03           4.95      73.42
      1513-       927           489          1187.91           2.86      37.22
       926-       595           489           751.07           1.98      25.36
       595-       354           489           469.79           1.47       9.20
       354-       191           489           263.84           1.08       1.64
       190-        76           489           129.24           0.68       0.20
        76-       -13           489            34.78           0.21       0.00
       -13-      -123           489           -53.76          -0.24       0.00
      -123-     -1342           493          -400.27          -0.61       0.00
------------------------------------------------------------------------------------
    100871-     -1342          4894          1688.52           2.20      24.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           489          8561.52           6.43       70.14
      1.73-      1.37           489          2065.57           3.49       41.92
      1.37-      1.21           489          1947.62           2.94       33.54
      1.21-      1.08           489          1453.05           2.27       27.61
      1.08-      1.02           489           888.68           1.83       22.29
      1.02-      0.95           489           577.96           1.27       14.31
      0.95-      0.90           489           440.95           1.18       12.68
      0.90-      0.87           489           435.94           1.10       12.88
      0.87-      0.83           489           274.35           0.81        6.34
      0.83-      0.80           493           251.36           0.67        5.27
------------------------------------------------------------------------------------
      9.48-      0.80          4894          1688.52           2.20       24.68
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           489          8561.52           6.43       70.14
      9.48-      1.37           978          5313.55           4.96       56.03
      9.48-      1.21          1467          4191.57           4.29       48.53
      9.48-      1.08          1956          3506.94           3.78       43.30
      9.48-      1.02          2445          2983.29           3.39       39.10
      9.48-      0.95          2934          2582.40           3.04       34.97
      9.48-      0.90          3423          2276.48           2.77       31.78
      9.48-      0.87          3912          2046.41           2.56       29.42
      9.48-      0.83          4401          1849.51           2.37       26.86
      9.48-      0.80          4894          1688.52           2.20       24.68
------------------------------------------------------------------------------------
      9.48-      0.80          4894          1688.52           2.20       24.68
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:100871.164,used system gain:1.0)!

Without outlier rejection...
Rint      0.313; Rsigma      0.307:  data 4894  -> merged 1012
With outlier rejection (microED)...
Rint      0.237; Rsigma      0.312:  data 4698  -> merged 1012
Rejected total: 196, method 'ADD' 139, method 'SUB' 57

Completeness
direct cell (a, b, c) = (6.553, 7.480, 18.995), (alpha, beta, gamma) = (90.000, 93.737, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800008, 9.477385


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

   range              data     theory  redun    '%'       total
  18.85 -    1.79       99      103     4.21    96.12      417
   1.79 -    1.40      101      103     4.53    98.06      458
   1.40 -    1.21      100      103     4.70    97.09      470
   1.21 -    1.09      101      103     4.52    98.06      457
   1.09 -    1.02      100      103     4.97    97.09      497
   1.02 -    0.95      102      103     4.73    99.03      482
   0.95 -    0.90      101      103     4.95    98.06      500
   0.90 -    0.87      102      103     4.80    99.03      490
   0.87 -    0.83      101      103     4.58    98.06      463
   0.83 -    0.80      106      108     4.40    98.15      466
 ---------------------------------------------------------------
  18.85 -    0.80     1013     1035     4.64    97.87     4700
DELETE INFO: Deleting .hklgral file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.hklgral)
DELETE INFO: Deleting .p4pgral file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Nov  7 09:43:10 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.76a 64-bit (release 17-10-2024),compiled Oct 17 2024,18:01:56


Original cell in Angstroms and degrees: 

   6.551623   7.489295  18.981783  89.6523  93.9721  90.4441 

    4698 Reflections read from file exp_7301_7302.hkl

    2153 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =    9.65


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


N (total) =           0   1074   1070   1084      0   1614   1450   1427   2153


N (int>3sigma) =      0    465    557    518      0    770    699    706   1053


Mean intensity =    0.0   37.6   44.0   34.8    0.0   38.8   38.1   40.9   40.8


Mean int/sigma =    0.0    8.9   10.5    9.0    0.0    9.4    8.8    9.7    9.6

Lattice type: I chosen          Volume:       929.10

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.552    7.489   10.502   69.30   75.40   89.56 

Niggli form:     a.a =    42.924      b.b =    56.090      c.c =   110.282
                 b.c =    27.804      a.c =    17.345      a.b =     0.380 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.450    MONOCLINIC I-lattice R(int) = 0.294 [  1679] Vol =    929.1
Cell:    6.552   7.489  18.982   89.65   93.97   90.44    Volume:       929.10
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.212 [  1358] Vol =    464.6
Cell:    6.552   7.489  10.502   69.30   75.40   89.56    Volume:       464.55
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0   1074   1070   1084      0   1614   1450   1427   2153


N (int>3sigma) =      0    465    557    518      0    770    699    706   1053


Mean intensity =    0.0   37.6   44.0   34.8    0.0   38.8   38.1   40.9   40.8


Mean int/sigma =    0.0    8.9   10.5    9.0    0.0    9.4    8.8    9.7    9.6


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.166 [expected .968 centrosym and .736 non-centrosym]

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


 N       125    95    57
 N I>3s   69     7    39
 <I>    72.5   1.4 154.8
 <I/s>  16.5   0.6  32.2


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

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.317     1193        6.552 7.489 18.982  89.65 93.97 90.44
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.317     1193        20.505 7.489 6.552  90.44 112.56 89.54
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.318     1212        18.982 7.489 20.505  89.54 161.41 90.35
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.293     1623        6.552 7.489 18.982  89.65 93.97 90.44
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.293     1623        20.505 7.489 6.552  90.44 112.56 89.54
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.294     1679        18.982 7.489 20.505  89.54 161.41 90.35

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=13.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7301_7302 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.551623   7.489295  18.981783  89.6523  93.9721  90.4441
ZERR   13.00   0.001589   0.002151   0.003274   0.0184   0.0167   0.0215
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 13.00 13.00 13.00 13.00 13.00
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: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.p4pgral!
Back-up copy of original file: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5528 7.4803 18.9952 90.0000 93.7370 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 4894,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 952
Resolution range: ( 9.468 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     63506-     3973      455      414       103       4.0       13550.92       9.77    0.102    0.053    0.103
      3973-     1550      486      429       101       4.2        2362.14       4.72    0.245    0.130    0.264
      1550-      878      493      464       101       4.6        1053.78       2.56    0.415    0.206    0.444
       878-      579      483      465       101       4.6         671.17       1.84    0.564    0.290    0.655
       579-      389      523      517       101       5.1         461.39       1.30    0.676    0.326    0.835
       389-      266      519      511       101       5.1         304.55       0.82    0.776    0.379    1.044
       266-      161      531      521       101       5.2         196.84       0.63    0.874    0.416    1.443
       161-       73      525      519       101       5.1         108.36       0.38    0.973    0.446    2.221
        73-      -18      460      457       101       4.5          31.63       0.25    0.973    0.489    7.570
       -18-     -543      419      401       101       4.0        -147.68      -0.13    0.911    0.497    0.000
-----------------------------------------------------------------------------------------------------------------
     63506-     -543     4894     4698      1012       4.6        1688.52       2.08    0.237    0.120    0.249
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      451      419       99                4.2        9668.49      6.85     0.116    0.058    0.117    0.980
  1.78- 1.39      492      454      100                4.5        2131.60      3.39     0.205    0.103    0.216    0.977
  1.39- 1.21      507      473      101                4.7        1936.71      2.75     0.211    0.107    0.203    0.991
  1.21- 1.09      479      456      101                4.5        1265.91      1.95     0.287    0.153    0.280    0.975
  1.09- 1.02      517      501      100                5.0        1001.33      1.86     0.354    0.175    0.346    0.959
  1.02- 0.95      495      482      102                4.7         574.23      1.24     0.473    0.243    0.528    0.923
  0.95- 0.90      508      496      101                4.9         433.00      1.12     0.600    0.290    0.744    0.793
  0.90- 0.86      508      494      102                4.8         401.39      0.97     0.580    0.283    0.759    0.827
  0.86- 0.83      471      461      101                4.6         248.82      0.70     0.754    0.397    1.206    0.591
  0.83- 0.80      466      462      105                4.4         247.44      0.65     0.738    0.391    1.349    0.341
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     4894     4698     1012                4.6        1688.52      2.08     0.237    0.120    0.249    0.983
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      419      103       99    96.1        4.2        9668.49     14.87     0.116    0.058    0.117    0.980
  1.78- 1.39      454      103      100    97.1        4.5        2131.60      7.10     0.205    0.103    0.216    0.977
  1.39- 1.21      473      103      101    98.1        4.7        1936.71      5.60     0.211    0.107    0.203    0.991
  1.21- 1.09      456      103      101    98.1        4.5        1265.91      3.55     0.287    0.153    0.280    0.975
  1.09- 1.02      501      103      100    97.1        5.0        1001.33      3.55     0.354    0.175    0.346    0.959
  1.02- 0.95      482      103      102    99.0        4.7         574.23      2.03     0.473    0.243    0.528    0.923
  0.95- 0.90      496      103      101    98.1        4.9         433.00      2.03     0.600    0.290    0.744    0.793
  0.90- 0.86      494      103      102    99.0        4.8         401.39      1.62     0.580    0.283    0.759    0.827
  0.86- 0.83      461      103      101    98.1        4.6         248.82      1.10     0.754    0.397    1.206    0.591
  0.83- 0.80      462      107      105    98.1        4.4         247.44      1.08     0.738    0.391    1.349    0.341
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     4698     1034     1012    97.9        4.6        1688.52      4.11     0.237    0.120    0.249    0.983
Reading tabbin file: "\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_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:
      -0.001855    0.001544    0.000934   (  0.000001    0.000001    0.000000 )
       0.002585   -0.001142    0.000929   (  0.000001    0.000001    0.000000 )
       0.002151    0.002747   -0.000148   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001855    0.001544    0.000934   (  0.000001    0.000001    0.000000 )
       0.002585   -0.001142    0.000929   (  0.000001    0.000001    0.000000 )
       0.002151    0.002747   -0.000148   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5516(16)  7.489(2)  18.982(3)       
      89.652(18)  93.972(17) 90.44(2)  
      V = 929.1(4) 
    unit cell:
       6.553(2)  7.480(3) 18.995(6)       
      90.0      93.74(4)  90.0      
      V = 929.1(6) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 13.00
Absorption coefficient used on last cycle (mm-1): 0.00110
Absorption coefficient updated to (mm-1): 0.01429
***************************************************************************************

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)
Run 2 Omega scan: (-63.000 - 61.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
24 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-939.0000 max=131239.0000
PROFFIT INFO: signal sum lp corr: min=-1.1236 max=117.1623
PROFFIT INFO: background sum: min=3.0000 max=13506.0000
PROFFIT INFO: background sum sig2: min=44.0000 max=12034.0000
PROFFIT INFO: num of signal pixels: min=45 max=1090
PROFFIT INFO: Inet: min=-846.4268 max=117162.2734
PROFFIT INFO: sig(Inet): min=9.4796 max=1308.7463
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=349.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2088    4104    5646    6530    7064    8220    8982    9546    9786    9840    9860
Percent     21.2    41.6    57.3    66.2    71.6    83.4    91.1    96.8    99.2    99.8   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4962    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         4962    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    117162-      4690           493         15733.84          33.82     100.00
      4685-      1721           493          2763.39           9.58     100.00
      1716-       950           493          1281.67           4.93      92.09
       949-       596           493           755.58           2.91      35.29
       595-       373           493           478.88           1.97       9.13
       373-       211           493           289.07           1.27       1.01
       211-        89           493           148.30           0.80       0.20
        89-       -20           493            38.37           0.22       0.00
       -20-      -128           493           -63.21          -0.40       0.00
      -128-      -846           493          -301.91          -1.15       0.00
------------------------------------------------------------------------------------
    117162-      -846          4930          2112.40           5.40      33.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           493         10895.19          24.99       75.86
      1.73-      1.37           493          2595.31           7.28       51.72
      1.37-      1.21           493          2451.72           6.02       45.84
      1.21-      1.08           493          1876.40           4.39       36.71
      1.08-      1.02           493          1035.07           3.16       32.05
      1.02-      0.95           493           634.87           2.11       25.56
      0.95-      0.90           493           534.83           1.95       21.50
      0.90-      0.87           493           491.21           1.74       22.11
      0.87-      0.83           493           314.51           1.26       16.02
      0.83-      0.80           493           294.86           1.05       10.34
------------------------------------------------------------------------------------
      9.48-      0.80          4930          2112.40           5.40       33.77
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\plots_red\exp_7301_7302_absscale.dat
Started at Thu Nov  7 09:43:49 2024
Sorting 4930 observations
177 unique observations with >     7.00 F2/sig(F2)
4930 observations in 2 runs
Run #  start #  end #  total #
    1       1     477     477
    2       5     490     963
Total number of frames 963
Maximum number of 177 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
4930 observations in 2 runs
Run #  start #  end #  total #
    1       0      79      80
    2       0      81     162
Total number of frames 162
930 observations >     7.00 F2/sig(F2)
930 observations in 2 runs
Run #  start #  end #  total #
    1       0      76      77
    2       2      80     156
Total number of frames 156
Frame #47 of 156 skipped from refinement
Frame #124 of 156 skipped from refinement
Frame #130 of 156 skipped from refinement
Frame #138 of 156 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #47 of 97 skipped from refinement
B-factor #48 of 97 skipped from refinement
B-factor #97 of 97 skipped from refinement
3 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 3.5 (Out of 930 removed 104 = 826, unique = 237)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
826 observations in 2 runs
Run #  start #  end #  total #
    1       0      76      77
    2       2      80     156
Total number of frames 156
Frame #47 of 156 skipped from refinement
Frame #124 of 156 skipped from refinement
Frame #130 of 156 skipped from refinement
Frame #138 of 156 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #47 of 97 skipped from refinement
B-factor #48 of 97 skipped from refinement
B-factor #97 of 97 skipped from refinement
3 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
237 unique data precomputed (should be 237)
237 unique data with 826 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.5 (Out of 826 removed 0 = 826, unique = 237)
237 unique data precomputed (should be 237)
237 unique data with 826 observations
RMS deviation of equivalent data = 0.28445
Rint = 0.23635
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.23133,  wR=   0.28995
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14756,  wR=   0.20485,  Acormin=0.192,  Acormax=0.495, Acor_av=0.261
 F test:    Probability=1.000, F=     2.437
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14670,  wR=   0.19821,  Acormin=0.175,  Acormax=0.500, Acor_av=0.268
 F test:    Probability=1.000, F=     2.453
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14379,  wR=   0.19113,  Acormin=0.132,  Acormax=0.588, Acor_av=0.277
 F test:    Probability=1.000, F=     2.527
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14343,  wR=   0.18757,  Acormin=0.141,  Acormax=0.592, Acor_av=0.283
 F test:    Probability=1.000, F=     2.526
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.13899,  wR=   0.18127,  Acormin=0.139,  Acormax=0.762, Acor_av=0.297
 F test:    Probability=1.000, F=     2.657
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12757,  wR=   0.17522,  Acormin=0.154,  Acormax=0.756, Acor_av=0.333
 F test:    Probability=1.000, F=     3.137
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.12682,  wR=   0.17410,  Acormin=0.156,  Acormax=0.756, Acor_av=0.337
 F test:    Probability=1.000, F=     3.157
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.12522,  wR=   0.16885,  Acormin=0.118,  Acormax=0.836, Acor_av=0.354
 F test:    Probability=1.000, F=     3.198
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12253,  wR=   0.16728,  Acormin=0.075,  Acormax=0.820, Acor_av=0.366
 F test:    Probability=1.000, F=     3.274
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12212,  wR=   0.17173,  Acormin=0.169,  Acormax=0.735, Acor_av=0.356
 F test:    Probability=1.000, F=     3.320
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.12182,  wR=   0.17020,  Acormin=0.165,  Acormax=0.748, Acor_av=0.361
 F test:    Probability=1.000, F=     3.318
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.049
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.048
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.046

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:    0.40148
There are 152 active scales (one needs to be fixed)
Refinement control: frame scale #51 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 97 active b-factors (one needs to be fixed)
Refinement control: b-factor #1 fixed
Refinement control: b-factor esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 252 pars with 31878 matrix size
Enough LS memory for 32 threads!
Cycle 1
wR=   0.28445
Using Levenberg-Marquardt:    0.00010
New wR=   0.14432
There are 7 clusters with unrefined scales (size 1-3)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.23635 with corrections    0.10788
Rint for all data:        0.40148 with corrections    0.32260
1 observations identified as outliers and rejected
Cycle 2
wR=   0.14953
Using Levenberg-Marquardt:    0.00001
New wR=   0.34141
Using Levenberg-Marquardt:    0.00010
New wR=   0.34865
Using Levenberg-Marquardt:    0.00100
New wR=   0.25640
Using Levenberg-Marquardt:    0.01000
New wR=   0.13600
There are 7 clusters with unrefined scales (size 1-3)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.23133 with corrections    0.10319
Rint for all data:        0.40148 with corrections    0.32553
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13600
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.13848
Using Levenberg-Marquardt:    1.00000
New wR=   0.13596
There are 7 clusters with unrefined scales (size 1-3)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.23133 with corrections    0.10276
Rint for all data:        0.40148 with corrections    0.32487
Final wR=   0.13596
Final frame scales: Min=  0.5901 Max=  1.2618
B-factors out of range!
Final B-factor corrections: Min=  0.3988 Max=  1.2311
Final absorption correction factors: Amin=  0.5454 Amax=  1.2307
12 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-1342.1882 max=100871.1641
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=4.5638 max=873.8310
PROFFIT INFO: 36 observations on 'bad frames' rejected

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

Input file: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/491
4894 reflections read from tmp file
260 reflections are rejected (249 as outliers, 11 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    223     50    246     71    258     65     87

Initial Chi^2=   2.32505
Cycle 1, Chi^2=   0.96523
Current error model SIG(F2)^2 =   2.43*(I_RAW + I_BACK)+(0.12874*<F2>)^2
Cycle 2, Chi^2=   1.00155
Current error model SIG(F2)^2 =   2.42*(I_RAW + I_BACK)+(0.11280*<F2>)^2
Cycle 3, Chi^2=   1.00124
Current error model SIG(F2)^2 =   2.45*(I_RAW + I_BACK)+(0.10724*<F2>)^2
Cycle 4, Chi^2=   1.00064
Current error model SIG(F2)^2 =   2.47*(I_RAW + I_BACK)+(0.10491*<F2>)^2
Cycle 5, Chi^2=   1.00028
Current error model SIG(F2)^2 =   2.47*(I_RAW + I_BACK)+(0.10391*<F2>)^2
Cycle 6, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.10348*<F2>)^2
Final Chi^2=   1.00012
Final error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.10348*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    100871-      3662           489         12213.69           9.62     100.00
      3662-      1514           489          2306.03           4.95      73.42
      1513-       927           489          1187.91           2.86      37.22
       926-       595           489           751.07           1.98      25.36
       595-       354           489           469.79           1.47       9.20
       354-       191           489           263.84           1.08       1.64
       190-        76           489           129.24           0.68       0.20
        76-       -13           489            34.78           0.21       0.00
       -13-      -123           489           -53.76          -0.24       0.00
      -123-     -1342           493          -400.27          -0.61       0.00
------------------------------------------------------------------------------------
    100871-     -1342          4894          1688.52           2.20      24.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           489          8561.52           6.43       70.14
      1.73-      1.37           489          2065.57           3.49       41.92
      1.37-      1.21           489          1947.62           2.94       33.54
      1.21-      1.08           489          1453.05           2.27       27.61
      1.08-      1.02           489           888.68           1.83       22.29
      1.02-      0.95           489           577.96           1.27       14.31
      0.95-      0.90           489           440.95           1.18       12.68
      0.90-      0.87           489           435.94           1.10       12.88
      0.87-      0.83           489           274.35           0.81        6.34
      0.83-      0.80           493           251.36           0.67        5.27
------------------------------------------------------------------------------------
      9.48-      0.80          4894          1688.52           2.20       24.68
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.48-      1.73           489          8561.52           6.43       70.14
      9.48-      1.37           978          5313.55           4.96       56.03
      9.48-      1.21          1467          4191.57           4.29       48.53
      9.48-      1.08          1956          3506.94           3.78       43.30
      9.48-      1.02          2445          2983.29           3.39       39.10
      9.48-      0.95          2934          2582.40           3.04       34.97
      9.48-      0.90          3423          2276.48           2.77       31.78
      9.48-      0.87          3912          2046.41           2.56       29.42
      9.48-      0.83          4401          1849.51           2.37       26.86
      9.48-      0.80          4894          1688.52           2.20       24.68
------------------------------------------------------------------------------------
      9.48-      0.80          4894          1688.52           2.20       24.68
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:100871.164,used system gain:1.0)!

Without outlier rejection...
Rint      0.313; Rsigma      0.307:  data 4894  -> merged 1012
With outlier rejection (microED)...
Rint      0.237; Rsigma      0.312:  data 4698  -> merged 1012
Rejected total: 196, method 'ADD' 139, method 'SUB' 57

Completeness
direct cell (a, b, c) = (6.553, 7.480, 18.995), (alpha, beta, gamma) = (90.000, 93.737, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800008, 9.477385


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

   range              data     theory  redun    '%'       total
  18.85 -    1.79       99      103     4.21    96.12      417
   1.79 -    1.40      101      103     4.53    98.06      458
   1.40 -    1.21      100      103     4.70    97.09      470
   1.21 -    1.09      101      103     4.52    98.06      457
   1.09 -    1.02      100      103     4.97    97.09      497
   1.02 -    0.95      102      103     4.73    99.03      482
   0.95 -    0.90      101      103     4.95    98.06      500
   0.90 -    0.87      102      103     4.80    99.03      490
   0.87 -    0.83      101      103     4.58    98.06      463
   0.83 -    0.80      106      108     4.40    98.15      466
 ---------------------------------------------------------------
  18.85 -    0.80     1013     1035     4.64    97.87     4700
DELETE INFO: Deleting .hklgral file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.hklgral)
DELETE INFO: Deleting .p4pgral file... (\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Nov  7 09:43:10 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.76a 64-bit (release 17-10-2024),compiled Oct 17 2024,18:01:56


Original cell in Angstroms and degrees: 

   6.551623   7.489295  18.981783  89.6523  93.9721  90.4441 

    4698 Reflections read from file exp_7301_7302.hkl

    2153 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =    9.65


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


N (total) =           0   1074   1070   1084      0   1614   1450   1427   2153


N (int>3sigma) =      0    465    557    518      0    770    699    706   1053


Mean intensity =    0.0   37.6   44.0   34.8    0.0   38.8   38.1   40.9   40.8


Mean int/sigma =    0.0    8.9   10.5    9.0    0.0    9.4    8.8    9.7    9.6

Lattice type: I chosen          Volume:       929.10

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.552    7.489   10.502   69.30   75.40   89.56 

Niggli form:     a.a =    42.924      b.b =    56.090      c.c =   110.282
                 b.c =    27.804      a.c =    17.345      a.b =     0.380 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.450    MONOCLINIC I-lattice R(int) = 0.294 [  1679] Vol =    929.1
Cell:    6.552   7.489  18.982   89.65   93.97   90.44    Volume:       929.10
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.212 [  1358] Vol =    464.6
Cell:    6.552   7.489  10.502   69.30   75.40   89.56    Volume:       464.55
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0   1074   1070   1084      0   1614   1450   1427   2153


N (int>3sigma) =      0    465    557    518      0    770    699    706   1053


Mean intensity =    0.0   37.6   44.0   34.8    0.0   38.8   38.1   40.9   40.8


Mean int/sigma =    0.0    8.9   10.5    9.0    0.0    9.4    8.8    9.7    9.6


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.166 [expected .968 centrosym and .736 non-centrosym]

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


 N       125    95    57
 N I>3s   69     7    39
 <I>    72.5   1.4 154.8
 <I/s>  16.5   0.6  32.2


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

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.317     1193        6.552 7.489 18.982  89.65 93.97 90.44
           Cc (be=113)     9     A     N     ?     Y     Y     2374     341    0.317     1193        20.505 7.489 6.552  90.44 112.56 89.54
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.318     1212        18.982 7.489 20.505  89.54 161.41 90.35
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.293     1623        6.552 7.489 18.982  89.65 93.97 90.44
         C2/c (be=113)    15     C     N     N     N     N    17248    2451    0.293     1623        20.505 7.489 6.552  90.44 112.56 89.54
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.294     1679        18.982 7.489 20.505  89.54 161.41 90.35

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=13.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7301_7302 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.551623   7.489295  18.981783  89.6523  93.9721  90.4441
ZERR   13.00   0.001589   0.002151   0.003274   0.0184   0.0167   0.0215
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 13.00 13.00 13.00 13.00 13.00
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: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.p4pgral!
Back-up copy of original file: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_7302.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5528 7.4803 18.9952 90.0000 93.7370 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 4894,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 952
Resolution range: ( 9.468 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     63506-     3973      455      414       103       4.0       13550.92       9.77    0.102    0.053    0.103
      3973-     1550      486      429       101       4.2        2362.14       4.72    0.245    0.130    0.264
      1550-      878      493      464       101       4.6        1053.78       2.56    0.415    0.206    0.444
       878-      579      483      465       101       4.6         671.17       1.84    0.564    0.290    0.655
       579-      389      523      517       101       5.1         461.39       1.30    0.676    0.326    0.835
       389-      266      519      511       101       5.1         304.55       0.82    0.776    0.379    1.044
       266-      161      531      521       101       5.2         196.84       0.63    0.874    0.416    1.443
       161-       73      525      519       101       5.1         108.36       0.38    0.973    0.446    2.221
        73-      -18      460      457       101       4.5          31.63       0.25    0.973    0.489    7.570
       -18-     -543      419      401       101       4.0        -147.68      -0.13    0.911    0.497    0.000
-----------------------------------------------------------------------------------------------------------------
     63506-     -543     4894     4698      1012       4.6        1688.52       2.08    0.237    0.120    0.249
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      451      419       99                4.2        9668.49      6.85     0.116    0.058    0.117    0.980
  1.78- 1.39      492      454      100                4.5        2131.60      3.39     0.205    0.103    0.216    0.977
  1.39- 1.21      507      473      101                4.7        1936.71      2.75     0.211    0.107    0.203    0.991
  1.21- 1.09      479      456      101                4.5        1265.91      1.95     0.287    0.153    0.280    0.975
  1.09- 1.02      517      501      100                5.0        1001.33      1.86     0.354    0.175    0.346    0.959
  1.02- 0.95      495      482      102                4.7         574.23      1.24     0.473    0.243    0.528    0.923
  0.95- 0.90      508      496      101                4.9         433.00      1.12     0.600    0.290    0.744    0.793
  0.90- 0.86      508      494      102                4.8         401.39      0.97     0.580    0.283    0.759    0.827
  0.86- 0.83      471      461      101                4.6         248.82      0.70     0.754    0.397    1.206    0.591
  0.83- 0.80      466      462      105                4.4         247.44      0.65     0.738    0.391    1.349    0.341
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     4894     4698     1012                4.6        1688.52      2.08     0.237    0.120    0.249    0.983
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.48- 1.78      419      103       99    96.1        4.2        9668.49     14.87     0.116    0.058    0.117    0.980
  1.78- 1.39      454      103      100    97.1        4.5        2131.60      7.10     0.205    0.103    0.216    0.977
  1.39- 1.21      473      103      101    98.1        4.7        1936.71      5.60     0.211    0.107    0.203    0.991
  1.21- 1.09      456      103      101    98.1        4.5        1265.91      3.55     0.287    0.153    0.280    0.975
  1.09- 1.02      501      103      100    97.1        5.0        1001.33      3.55     0.354    0.175    0.346    0.959
  1.02- 0.95      482      103      102    99.0        4.7         574.23      2.03     0.473    0.243    0.528    0.923
  0.95- 0.90      496      103      101    98.1        4.9         433.00      2.03     0.600    0.290    0.744    0.793
  0.90- 0.86      494      103      102    99.0        4.8         401.39      1.62     0.580    0.283    0.759    0.827
  0.86- 0.83      461      103      101    98.1        4.6         248.82      1.10     0.754    0.397    1.206    0.591
  0.83- 0.80      462      107      105    98.1        4.4         247.44      1.08     0.738    0.391    1.349    0.341
--------------------------------------------------------------------------------------------------------------------------
  9.48- 0.80     4698     1034     1012    97.9        4.6        1688.52      4.11     0.237    0.120    0.249    0.983
Reduction sum: file://Rac-deu-scx5/d/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7301/exp_7301_7302_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 7
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 7, ED extension
Reading tabbin file: "\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_proffitpeak"
WD P/CAL INFO: \\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.56, y0: 192.94, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.CAP_shape' to '\\Rac-deu-scx5\d\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\bup\exp_7301_Thu-Nov-07-09-46-48-2024.CAP_shape')
