Welcome to the CrysAlisPro system (RED 44.76a 64-bit (release 17-10-2024))
(compiled Oct 17 2024,18:02:01)

Plugin 1: abs.odplugin loaded
Plugin 2: odbench2.odplugin loaded
Plugin 3: powder.xodplugin loaded
Plugin 4: gral.xodplugin loaded
Image format 1: sapphire.xdll loaded
Image format 2: dectris.xdll loaded
Image format 3: pilatus.xdll loaded
Image format 4: esperanto.xdll loaded
Image format 5: marip.xdll loaded
Image format 6: saxi.xdll loaded
Image format 7: dtrek.xdll loaded
Image format 8: rod.xdll loaded
Image format 9: rodhypix.xdll loaded
Image format 10: odeiger.xdll loaded
Image format 11: mrc.xdll loaded
Image format 12: xspa.xdll loaded
Image format 13: imgcif.xdll loaded
Your current setup file is: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.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-53-5NH295CH3\exp_7297\exp_7297.CAP_shape
Reading tabbin file: "\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
   No constraint
   UB - matrix:
       0.000012   -0.001367   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002467    0.002163   -0.000490   (  0.000003    0.000003    0.000001 )
       0.002937    0.001840   -0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000012   -0.001367   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002467    0.002163   -0.000490   (  0.000003    0.000003    0.000001 )
       0.002937    0.001840   -0.000317   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 223 obs out of 223 (total:514,skipped:291) (100.00%)
    unit cell:
       6.553(7)  7.963(8) 18.886(12)       
      89.87(7)  92.98(7)  90.24(8)   
      V = 984(1) 
    unit cell:
       6.5493(16)  7.974(4) 18.866(8)       
      90.0        92.70(4)  90.0      
      V = 984.2(7) 
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 3112 days (Mon May 16 09:51:28 2033)!
Start settings for finalizer2, chemical formula from:
\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_sample.ini
Al C H N O
AC7 unit cell: 6.55671 7.96554 18.89160 89.93267 93.07848 90.32421
INPUT: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.rrpprof
OUTPUT: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Machine error default setting:   0.0000
Outlier rejection type: unknown - programming error
Rejection parameter default setting (X-ray): KKM   0.5000 Blessing   6.0000
Resolution limits (Ang):  1000.0000-    0.8370
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Automatic use of scale3 abspack active!
SCALE3 ABSPACK PARS: Laue:2; Friedel:1;
cycles:5; Levenberg-Marq.:0.00000; Sig-cutoff:7.00000
scale restraint esd:0.20000; detector xy correction restraint esd:0.20000; frames in group:4
Detector xy correction grid 4x4, image size 775x385
Is frame scaling 1; Is detector xy correction 0;
Spherical harmonics order: even:4; odd:0
DELETE INFO: Deleting cif file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.cif)
DELETE INFO: Deleting cif_od file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_dyn.cif_pets)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscale.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscaleint.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscaleres.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_bfactor.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_afactor.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_cover.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_hklplot.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_resolutionstats.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_rint.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_chi2bm.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_chi2am.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_stickabsorption.dat)
DELETE INFO: Deleting dat file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_incidence.dat)
DELETE INFO: Deleting grl file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.grl)
DELETE INFO: Deleting ins file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.ins)
DELETE INFO: Deleting eqv file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.eqv)
DELETE INFO: Deleting hkl file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hkl)
DELETE INFO: Deleting hklgral file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral)
DELETE INFO: Deleting p4p file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4p)
DELETE INFO: Deleting p4pgral file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral)
DELETE INFO: Deleting rint file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.rint)
DELETE INFO: Deleting rint_redun file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.rint_redun)
DELETE INFO: Deleting errmod file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.errmod)
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1081.0000 max=32450.0000
PROFFIT INFO: signal sum lp corr: min=-2.1466 max=85.0682
PROFFIT INFO: background sum: min=122.0000 max=71799.0000
PROFFIT INFO: background sum sig2: min=108.0000 max=70883.0000
PROFFIT INFO: num of signal pixels: min=38 max=353
PROFFIT INFO: Inet: min=-1602.7241 max=85068.2344
PROFFIT INFO: sig(Inet): min=66.4417 max=1375.6449
PROFFIT INFO: Inet/sig(Inet): min=-2.71 max=134.55
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      426     881    1219    1459    1580    1791    1918    1999    2030    2036    2037
Percent     20.9    43.2    59.8    71.6    77.6    87.9    94.2    98.1    99.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2283    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2283    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     85068-      5756           203         15428.20          22.69     100.00
      5747-      2305           203          3552.39           6.70      99.01
      2300-      1443           203          1801.24           3.59      63.05
      1439-       938           203          1172.81           2.53      16.75
       937-       647           203           780.93           1.75       2.96
       647-       403           203           521.51           1.30       2.46
       400-       195           203           287.75           0.69       0.49
       195-       -24           203            90.96           0.23       0.00
       -25-      -285           203          -146.13          -0.35       0.00
      -285-     -1603           210          -560.63          -1.20       0.00
------------------------------------------------------------------------------------
     85068-     -1603          2037          2283.10           3.78      28.38
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           203         10951.92          17.12       79.31
      1.81-      1.43           203          2475.99           4.29       41.87
      1.43-      1.25           203          2696.23           4.36       36.95
      1.25-      1.13           203          2357.65           3.41       33.50
      1.13-      1.05           203          1668.72           2.63       29.06
      1.05-      0.99           203          1015.33           2.01       21.18
      0.99-      0.94           203           600.21           1.43       12.32
      0.94-      0.90           203           405.40           0.91        9.85
      0.90-      0.87           203           455.23           1.06       12.81
      0.87-      0.84           210           273.59           0.63        7.62
------------------------------------------------------------------------------------
      7.34-      0.84          2037          2283.10           3.78       28.38
 
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-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscale.dat
Started at Thu Nov  7 08:52:41 2024
Sorting 2037 observations
93 unique observations with >     7.00 F2/sig(F2)
2037 observations in 1 runs
Run #  start #  end #  total #
    1       1     418     418
Total number of frames 418
Maximum number of 93 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2037 observations in 1 runs
Run #  start #  end #  total #
    1       0      83      84
Total number of frames 84
282 observations >     7.00 F2/sig(F2)
282 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #43 of 43 skipped from refinement
1 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 282 removed 35 = 247, unique = 98)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
247 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #58 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #43 of 43 skipped from refinement
1 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
98 unique data precomputed (should be 98)
98 unique data with 247 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 247 removed 0 = 247, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 247 observations
RMS deviation of equivalent data = 0.16000
Rint = 0.10359
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09565,  wR=   0.13558
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09435,  wR=   0.12494,  Acormin=0.594,  Acormax=1.004, Acor_av=0.861
 F test:    Probability=0.000, F=     0.993
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09449,  wR=   0.12099,  Acormin=0.649,  Acormax=1.016, Acor_av=0.866
 F test:    Probability=0.000, F=     0.969
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08814,  wR=   0.11503,  Acormin=0.275,  Acormax=1.065, Acor_av=0.872
 F test:    Probability=0.647, F=     1.066
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08342,  wR=   0.10593,  Acormin=0.530,  Acormax=1.187, Acor_av=0.891
 F test:    Probability=0.812, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08245,  wR=   0.10196,  Acormin=0.540,  Acormax=1.124, Acor_av=0.898
 F test:    Probability=0.755, F=     1.127
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13689,  wR=   0.16479,  Acormin=0.215,  Acormax=1.746, Acor_av=0.917
 F test:    Probability=0.000, F=     0.399
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16197,  wR=   0.18932,  Acormin=0.060,  Acormax=1.951, Acor_av=0.926
 F test:    Probability=0.000, F=     0.278
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.61882,  wR=   0.50844,  Acormin=-13.752,  Acormax=19.320, Acor_av=1.184
 F test:    Probability=0.000, F=     0.018
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

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

Combined refinement in use
Rint:    0.21867
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #74 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 43 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: 125 pars with 7875 matrix size
Enough LS memory for 32 threads!
Cycle 1
wR=   0.16000
Using Levenberg-Marquardt:    0.00010
New wR=   0.11077
There are 5 clusters with unrefined scales (size 1-1)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.10359 with corrections    0.08978
Rint for all data:        0.21867 with corrections    0.22167
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11077
Using Levenberg-Marquardt:    0.00001
New wR=   0.10673
There are 5 clusters with unrefined scales (size 1-1)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.10359 with corrections    0.08941
Rint for all data:        0.21867 with corrections    0.22167
0 observations identified as outliers and rejected
Cycle 3
wR=   0.10673
Using Levenberg-Marquardt:    0.00000
New wR=   0.10684
Using Levenberg-Marquardt:    0.00001
New wR=   0.10684
Using Levenberg-Marquardt:    0.00010
New wR=   0.10683
There are 5 clusters with unrefined scales (size 1-1)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.10359 with corrections    0.08997
Rint for all data:        0.21867 with corrections    0.22000
Final wR=   0.10683
Final frame scales: Min=  0.8085 Max=  1.2995
B-factors out of range!
Final B-factor corrections: Min=  0.7053 Max=  0.9999
Final absorption correction factors: Amin=  0.7010 Amax=  1.2157
PROFFIT INFO: Inet (after scale3 abspack): min=-1643.9548 max=81217.0391
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=67.1786 max=957.8926

******************************************************************************
*                 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-53-5NH295CH3\exp_7297\exp_7297.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/419
2037 reflections read from tmp file
25 reflections are rejected (9 as outliers, 16 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    542     24    214

Initial Chi^2=   1.57912
Cycle 1, Chi^2=   0.97834
Current error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.14092*<F2>)^2
Cycle 2, Chi^2=   0.99769
Current error model SIG(F2)^2 =   1.47*(I_RAW + I_BACK)+(0.14599*<F2>)^2
Cycle 3, Chi^2=   0.99908
Current error model SIG(F2)^2 =   1.46*(I_RAW + I_BACK)+(0.14966*<F2>)^2
Cycle 4, Chi^2=   0.99953
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.15177*<F2>)^2
Cycle 5, Chi^2=   0.99974
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.15297*<F2>)^2
Cycle 6, Chi^2=   0.99986
Current error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.15364*<F2>)^2
Cycle 7, Chi^2=   0.99992
Current error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.15402*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.15402*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81217-      5078           203         13335.76           5.94     100.00
      5076-      2218           203          3334.66           4.13      89.66
      2202-      1361           203          1722.89           2.63      24.14
      1355-       934           203          1136.38           1.96       5.42
       930-       639           203           763.96           1.49       3.94
       639-       402           203           526.02           0.99       0.49
       398-       192           203           293.01           0.58       0.00
       192-       -24           203            90.71           0.18       0.00
       -26-      -288           203          -146.15          -0.28       0.00
      -293-     -1644           210          -577.00          -0.91       0.00
------------------------------------------------------------------------------------
     81217-     -1644          2037          2039.00           1.66      22.29
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           203          9612.56           4.36       73.89
      1.81-      1.43           203          2218.01           2.34       33.50
      1.43-      1.25           203          2341.66           2.11       28.08
      1.25-      1.13           203          1989.61           1.91       26.60
      1.13-      1.05           203          1515.55           1.56       17.73
      1.05-      0.99           203          1053.36           1.30       15.27
      0.99-      0.94           203           569.62           1.01        9.36
      0.94-      0.90           203           418.88           0.73        5.42
      0.90-      0.87           203           457.42           0.82        7.88
      0.87-      0.84           210           274.22           0.50        5.71
------------------------------------------------------------------------------------
      7.34-      0.84          2037          2039.00           1.66       22.29
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           203          9612.56           4.36       73.89
      7.34-      1.43           406          5915.28           3.35       53.69
      7.34-      1.25           609          4724.08           2.94       45.16
      7.34-      1.13           812          4040.46           2.68       40.52
      7.34-      1.05          1015          3535.48           2.46       35.96
      7.34-      0.99          1218          3121.79           2.26       32.51
      7.34-      0.94          1421          2757.20           2.09       29.20
      7.34-      0.90          1624          2464.91           1.92       26.23
      7.34-      0.87          1827          2241.85           1.79       24.19
      7.34-      0.84          2037          2039.00           1.66       22.29
------------------------------------------------------------------------------------
      7.34-      0.84          2037          2039.00           1.66       22.29
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81217.039,used system gain:1.0)!

Without outlier rejection...
Rint      0.225; Rsigma      0.355:  data 2037  -> merged 796
With outlier rejection (microED)...
Rint      0.214; Rsigma      0.357:  data 2024  -> merged 796
Rejected total: 13, method 'ADD' 13, method 'SUB' 0

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


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

   range              data     theory  redun    '%'       total
  18.89 -    1.89       77       95     2.36    81.05      182
   1.89 -    1.47       79       95     2.51    83.16      198
   1.46 -    1.27       77       95     2.57    81.05      198
   1.27 -    1.15       78       95     2.55    82.11      199
   1.14 -    1.06       79       95     2.57    83.16      203
   1.06 -    1.00       82       95     2.54    86.32      208
   1.00 -    0.95       78       95     2.60    82.11      203
   0.95 -    0.90       81       95     2.59    85.26      210
   0.90 -    0.87       78       95     2.67    82.11      208
   0.87 -    0.84       88      103     2.47    85.44      217
 ---------------------------------------------------------------
  18.89 -    0.84      797      958     2.54    83.19     2026
DELETE INFO: Deleting .hklgral file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral)
DELETE INFO: Deleting .p4pgral file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Nov  7 08:52:42 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: 

   6.556707   7.965544  18.891601  89.9327  93.0785  90.3242 

    2024 Reflections read from file exp_7297.hkl

     713 Reflections used for space-group determination (up to diffraction limit of 1.18A); mean (I/sigma) =    7.82


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


N (total) =           0    357    347    370      0    537    469    489    713


N (int>3sigma) =      0    146    178    178      0    251    241    240    349


Mean intensity =    0.0   45.1   53.0   50.2    0.0   49.4   49.2   55.0   49.6


Mean int/sigma =    0.0    7.3    8.2    8.1    0.0    7.9    7.9    8.5    7.8

Lattice type: I chosen          Volume:       985.23

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.557    7.966   10.604  112.02  105.02   90.32 

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

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.301    MONOCLINIC I-lattice R(int) = 0.163 [   427] Vol =    985.2
Cell:    6.557   7.966  18.892   90.07   93.08   89.68    Volume:       985.23
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.123 [   347] Vol =    492.6
Cell:    6.557   7.966  10.604  112.02  105.02   90.32    Volume:       492.61
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    357    347    370      0    537    476    477    713


N (int>3sigma) =      0    146    178    178      0    251    233    230    349


Mean intensity =    0.0   45.1   53.0   50.2    0.0   49.4   48.0   49.0   49.6


Mean int/sigma =    0.0    7.3    8.2    8.1    0.0    7.9    7.8    7.7    7.8


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.051 [expected .968 centrosym and .736 non-centrosym]

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


 N        43    42    19
 N I>3s   22     3    12
 <I>   104.4   3.4 125.8
 <I/s>  15.1   0.6  18.3


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.205      150        6.557 7.966 18.892  90.07 93.08 89.68
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.205      150        20.327 7.966 6.557  89.68 111.87 90.17
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.205      150        18.892 7.966 20.327  90.17 161.21 89.93
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.159      407        6.557 7.966 18.892  90.07 93.08 89.68
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.159      407        20.327 7.966 6.557  89.68 111.87 90.17
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.163      427        18.892 7.966 20.327  90.17 161.21 89.93

 I2/a		 2/m		 Monoclinic

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

TITL exp_7297 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.556707   7.965544  18.891601  90.0673  93.0785  89.6758
ZERR   14.00   0.002506   0.003932   0.006331   0.0345   0.0379   0.0393
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral!
Back-up copy of original file: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5582 7.9714 18.8687 90.0000 92.8154 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2037,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 418
Resolution range: ( 7.336 - 0.836)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     75129-     4199      228      228        85       2.7       12299.96       5.69    0.093    0.072    0.114
      4199-     1884      217      208        79       2.6        2758.82       3.64    0.226    0.177    0.290
      1884-     1172      208      206        79       2.6        1473.20       2.41    0.294    0.231    0.389
      1172-      774      205      204        79       2.6         953.93       1.63    0.426    0.329    0.539
       774-      564      194      194        79       2.5         663.08       1.20    0.500    0.419    0.711
       564-      332      199      198        79       2.5         446.49       0.85    0.593    0.482    0.852
       332-      185      215      215        79       2.7         256.35       0.45    0.885    0.647    1.797
       185-       47      204      204        79       2.6         112.94       0.19    0.976    0.777    3.769
        47-     -162      198      198        79       2.5         -51.85      -0.07    0.983    0.799    0.000
      -162-    -1085      169      169        79       2.1        -351.74      -0.54    0.702    0.653    0.000
-----------------------------------------------------------------------------------------------------------------
     75129-    -1085     2037     2024       796       2.5        2026.58       1.64    0.214    0.170    0.295
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      184      184       77                2.4       10020.73      4.38     0.108    0.086    0.133    0.970
  1.88- 1.46      199      196       79                2.5        2477.47      2.36     0.218    0.176    0.320    0.900
  1.46- 1.27      200      198       77                2.6        2570.60      2.33     0.180    0.137    0.242    0.965
  1.27- 1.14      201      199       78                2.6        1861.04      1.77     0.235    0.191    0.337    0.974
  1.14- 1.06      206      205       79                2.6        1612.40      1.65     0.250    0.202    0.368    0.941
  1.06- 1.00      206      206       82                2.5        1078.50      1.33     0.375    0.299    0.634    0.801
  1.00- 0.95      206      205       78                2.6         561.61      0.97     0.454    0.350    0.804    0.660
  0.95- 0.90      209      208       81                2.6         406.87      0.73     0.534    0.413    0.943    0.573
  0.90- 0.87      208      206       77                2.7         441.26      0.82     0.500    0.369    0.839    0.744
  0.87- 0.84      218      217       88                2.5         229.03      0.44     0.594    0.495    1.862    0.496
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     2037     2024      796                2.5        2026.58      1.64     0.214    0.170    0.295    0.969
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      184       95       77    81.1        2.4       10020.73      7.14     0.108    0.086    0.133    0.970
  1.88- 1.46      196       95       79    83.2        2.5        2477.47      3.98     0.218    0.176    0.320    0.900
  1.46- 1.27      198       95       77    81.1        2.6        2570.60      3.92     0.180    0.137    0.242    0.965
  1.27- 1.14      199       95       78    82.1        2.6        1861.04      2.92     0.235    0.191    0.337    0.974
  1.14- 1.06      205       95       79    83.2        2.6        1612.40      2.68     0.250    0.202    0.368    0.941
  1.06- 1.00      206       95       82    86.3        2.5        1078.50      2.32     0.375    0.299    0.634    0.801
  1.00- 0.95      205       95       78    82.1        2.6         561.61      1.56     0.454    0.350    0.804    0.660
  0.95- 0.90      208       95       81    85.3        2.6         406.87      1.19     0.534    0.413    0.943    0.573
  0.90- 0.87      206       95       77    81.1        2.7         441.26      1.37     0.500    0.369    0.839    0.744
  0.87- 0.84      217      102       88    86.3        2.5         229.03      0.71     0.594    0.495    1.862    0.496
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     2024      957      796    83.2        2.5        2026.58      2.71     0.214    0.170    0.295    0.969
Reading tabbin file: "\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000010   -0.001369   -0.001196   (  0.000001    0.000002    0.000001 )
      -0.002469    0.002158   -0.000491   (  0.000001    0.000002    0.000001 )
       0.002933    0.001844   -0.000316   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.557(2)  7.966(4) 18.892(6)       
      89.93(3)  93.08(4)  90.32(4)  
      V = 985.2(7) 
    unit cell:
       6.558(3)  7.971(7) 18.869(15)       
      90.0      92.82(6)  90.0       
      V = 985(1) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)
Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1081.0000 max=32450.0000
PROFFIT INFO: signal sum lp corr: min=-2.1466 max=85.0682
PROFFIT INFO: background sum: min=122.0000 max=71799.0000
PROFFIT INFO: background sum sig2: min=108.0000 max=70883.0000
PROFFIT INFO: num of signal pixels: min=38 max=353
PROFFIT INFO: Inet: min=-1602.7241 max=85068.2344
PROFFIT INFO: sig(Inet): min=66.4417 max=1375.6449
PROFFIT INFO: Inet/sig(Inet): min=-2.71 max=134.55
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      852    1762    2438    2918    3160    3582    3836    3998    4060    4072    4074
Percent     20.9    43.2    59.8    71.6    77.6    87.9    94.2    98.1    99.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2283    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2283    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     85068-      5756           203         15428.20          22.69     100.00
      5747-      2305           203          3552.39           6.70      99.01
      2300-      1443           203          1801.24           3.59      63.05
      1439-       938           203          1172.81           2.53      16.75
       937-       647           203           780.93           1.75       2.96
       647-       403           203           521.51           1.30       2.46
       400-       195           203           287.75           0.69       0.49
       195-       -24           203            90.96           0.23       0.00
       -25-      -285           203          -146.13          -0.35       0.00
      -285-     -1603           210          -560.63          -1.20       0.00
------------------------------------------------------------------------------------
     85068-     -1603          2037          2283.10           3.78      28.38
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           203         10951.92          17.12       79.31
      1.81-      1.43           203          2475.99           4.29       41.87
      1.43-      1.25           203          2696.23           4.36       36.95
      1.25-      1.13           203          2357.65           3.41       33.50
      1.13-      1.05           203          1668.72           2.63       29.06
      1.05-      0.99           203          1015.33           2.01       21.18
      0.99-      0.94           203           600.21           1.43       12.32
      0.94-      0.90           203           405.40           0.91        9.85
      0.90-      0.87           203           455.23           1.06       12.81
      0.87-      0.84           210           273.59           0.63        7.62
------------------------------------------------------------------------------------
      7.34-      0.84          2037          2283.10           3.78       28.38
 
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-53-5NH295CH3\exp_7297\plots_red\exp_7297_absscale.dat
Started at Thu Nov  7 08:52:46 2024
Sorting 2037 observations
93 unique observations with >     7.00 F2/sig(F2)
2037 observations in 1 runs
Run #  start #  end #  total #
    1       1     418     418
Total number of frames 418
Maximum number of 93 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2037 observations in 1 runs
Run #  start #  end #  total #
    1       0      83      84
Total number of frames 84
282 observations >     7.00 F2/sig(F2)
282 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #43 of 43 skipped from refinement
1 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 282 removed 35 = 247, unique = 98)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
247 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #58 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
B-factor #43 of 43 skipped from refinement
1 b-factors need to be skipped from refinement, because of missing redundant and/or observable data
98 unique data precomputed (should be 98)
98 unique data with 247 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 247 removed 0 = 247, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 247 observations
RMS deviation of equivalent data = 0.16000
Rint = 0.10359
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09565,  wR=   0.13558
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09435,  wR=   0.12494,  Acormin=0.594,  Acormax=1.004, Acor_av=0.861
 F test:    Probability=0.000, F=     0.993
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09449,  wR=   0.12099,  Acormin=0.649,  Acormax=1.016, Acor_av=0.866
 F test:    Probability=0.000, F=     0.969
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08814,  wR=   0.11503,  Acormin=0.275,  Acormax=1.065, Acor_av=0.872
 F test:    Probability=0.647, F=     1.066
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08342,  wR=   0.10593,  Acormin=0.530,  Acormax=1.187, Acor_av=0.891
 F test:    Probability=0.812, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08245,  wR=   0.10196,  Acormin=0.540,  Acormax=1.124, Acor_av=0.898
 F test:    Probability=0.755, F=     1.127
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13689,  wR=   0.16479,  Acormin=0.215,  Acormax=1.746, Acor_av=0.917
 F test:    Probability=0.000, F=     0.399
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16197,  wR=   0.18932,  Acormin=0.060,  Acormax=1.951, Acor_av=0.926
 F test:    Probability=0.000, F=     0.278
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.61882,  wR=   0.50844,  Acormin=-13.752,  Acormax=19.320, Acor_av=1.184
 F test:    Probability=0.000, F=     0.018
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004

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

Combined refinement in use
Rint:    0.21867
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #74 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 43 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: 125 pars with 7875 matrix size
Enough LS memory for 32 threads!
Cycle 1
wR=   0.16000
Using Levenberg-Marquardt:    0.00010
New wR=   0.11077
There are 5 clusters with unrefined scales (size 1-1)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.10359 with corrections    0.08978
Rint for all data:        0.21867 with corrections    0.22167
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11077
Using Levenberg-Marquardt:    0.00001
New wR=   0.10673
There are 5 clusters with unrefined scales (size 1-1)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.10359 with corrections    0.08941
Rint for all data:        0.21867 with corrections    0.22167
0 observations identified as outliers and rejected
Cycle 3
wR=   0.10673
Using Levenberg-Marquardt:    0.00000
New wR=   0.10684
Using Levenberg-Marquardt:    0.00001
New wR=   0.10684
Using Levenberg-Marquardt:    0.00010
New wR=   0.10683
There are 5 clusters with unrefined scales (size 1-1)
There are no clusters with unrefined b-factors! Interpolation skipped!
Rint for refined data:    0.10359 with corrections    0.08997
Rint for all data:        0.21867 with corrections    0.22000
Final wR=   0.10683
Final frame scales: Min=  0.8085 Max=  1.2995
B-factors out of range!
Final B-factor corrections: Min=  0.7053 Max=  0.9999
Final absorption correction factors: Amin=  0.7010 Amax=  1.2157
PROFFIT INFO: Inet (after scale3 abspack): min=-1643.9548 max=81217.0391
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=67.1786 max=957.8926

******************************************************************************
*                 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-53-5NH295CH3\exp_7297\exp_7297.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/419
2037 reflections read from tmp file
25 reflections are rejected (9 as outliers, 16 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    542     24    214

Initial Chi^2=   1.57912
Cycle 1, Chi^2=   0.97834
Current error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.14092*<F2>)^2
Cycle 2, Chi^2=   0.99769
Current error model SIG(F2)^2 =   1.47*(I_RAW + I_BACK)+(0.14599*<F2>)^2
Cycle 3, Chi^2=   0.99908
Current error model SIG(F2)^2 =   1.46*(I_RAW + I_BACK)+(0.14966*<F2>)^2
Cycle 4, Chi^2=   0.99953
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.15177*<F2>)^2
Cycle 5, Chi^2=   0.99974
Current error model SIG(F2)^2 =   1.45*(I_RAW + I_BACK)+(0.15297*<F2>)^2
Cycle 6, Chi^2=   0.99986
Current error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.15364*<F2>)^2
Cycle 7, Chi^2=   0.99992
Current error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.15402*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 =   1.44*(I_RAW + I_BACK)+(0.15402*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81217-      5078           203         13335.76           5.94     100.00
      5076-      2218           203          3334.66           4.13      89.66
      2202-      1361           203          1722.89           2.63      24.14
      1355-       934           203          1136.38           1.96       5.42
       930-       639           203           763.96           1.49       3.94
       639-       402           203           526.02           0.99       0.49
       398-       192           203           293.01           0.58       0.00
       192-       -24           203            90.71           0.18       0.00
       -26-      -288           203          -146.15          -0.28       0.00
      -293-     -1644           210          -577.00          -0.91       0.00
------------------------------------------------------------------------------------
     81217-     -1644          2037          2039.00           1.66      22.29
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           203          9612.56           4.36       73.89
      1.81-      1.43           203          2218.01           2.34       33.50
      1.43-      1.25           203          2341.66           2.11       28.08
      1.25-      1.13           203          1989.61           1.91       26.60
      1.13-      1.05           203          1515.55           1.56       17.73
      1.05-      0.99           203          1053.36           1.30       15.27
      0.99-      0.94           203           569.62           1.01        9.36
      0.94-      0.90           203           418.88           0.73        5.42
      0.90-      0.87           203           457.42           0.82        7.88
      0.87-      0.84           210           274.22           0.50        5.71
------------------------------------------------------------------------------------
      7.34-      0.84          2037          2039.00           1.66       22.29
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.81           203          9612.56           4.36       73.89
      7.34-      1.43           406          5915.28           3.35       53.69
      7.34-      1.25           609          4724.08           2.94       45.16
      7.34-      1.13           812          4040.46           2.68       40.52
      7.34-      1.05          1015          3535.48           2.46       35.96
      7.34-      0.99          1218          3121.79           2.26       32.51
      7.34-      0.94          1421          2757.20           2.09       29.20
      7.34-      0.90          1624          2464.91           1.92       26.23
      7.34-      0.87          1827          2241.85           1.79       24.19
      7.34-      0.84          2037          2039.00           1.66       22.29
------------------------------------------------------------------------------------
      7.34-      0.84          2037          2039.00           1.66       22.29
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81217.039,used system gain:1.0)!

Without outlier rejection...
Rint      0.225; Rsigma      0.355:  data 2037  -> merged 796
With outlier rejection (microED)...
Rint      0.214; Rsigma      0.357:  data 2024  -> merged 796
Rejected total: 13, method 'ADD' 13, method 'SUB' 0

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


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

   range              data     theory  redun    '%'       total
  18.89 -    1.89       77       95     2.36    81.05      182
   1.89 -    1.47       79       95     2.51    83.16      198
   1.46 -    1.27       77       95     2.57    81.05      198
   1.27 -    1.15       78       95     2.55    82.11      199
   1.14 -    1.06       79       95     2.57    83.16      203
   1.06 -    1.00       82       95     2.54    86.32      208
   1.00 -    0.95       78       95     2.60    82.11      203
   0.95 -    0.90       81       95     2.59    85.26      210
   0.90 -    0.87       78       95     2.67    82.11      208
   0.87 -    0.84       88      103     2.47    85.44      217
 ---------------------------------------------------------------
  18.89 -    0.84      797      958     2.54    83.19     2026
DELETE INFO: Deleting .hklgral file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral)
DELETE INFO: Deleting .p4pgral file... (\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Nov  7 08:52:42 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: 

   6.556707   7.965544  18.891601  89.9327  93.0785  90.3242 

    2024 Reflections read from file exp_7297.hkl

     713 Reflections used for space-group determination (up to diffraction limit of 1.18A); mean (I/sigma) =    7.82


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


N (total) =           0    357    347    370      0    537    469    489    713


N (int>3sigma) =      0    146    178    178      0    251    241    240    349


Mean intensity =    0.0   45.1   53.0   50.2    0.0   49.4   49.2   55.0   49.6


Mean int/sigma =    0.0    7.3    8.2    8.1    0.0    7.9    7.9    8.5    7.8

Lattice type: I chosen          Volume:       985.23

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.557    7.966   10.604  112.02  105.02   90.32 

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

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.301    MONOCLINIC I-lattice R(int) = 0.163 [   427] Vol =    985.2
Cell:    6.557   7.966  18.892   90.07   93.08   89.68    Volume:       985.23
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.123 [   347] Vol =    492.6
Cell:    6.557   7.966  10.604  112.02  105.02   90.32    Volume:       492.61
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    357    347    370      0    537    476    477    713


N (int>3sigma) =      0    146    178    178      0    251    233    230    349


Mean intensity =    0.0   45.1   53.0   50.2    0.0   49.4   48.0   49.0   49.6


Mean int/sigma =    0.0    7.3    8.2    8.1    0.0    7.9    7.8    7.7    7.8


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.051 [expected .968 centrosym and .736 non-centrosym]

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


 N        43    42    19
 N I>3s   22     3    12
 <I>   104.4   3.4 125.8
 <I/s>  15.1   0.6  18.3


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.205      150        6.557 7.966 18.892  90.07 93.08 89.68
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.205      150        20.327 7.966 6.557  89.68 111.87 90.17
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.205      150        18.892 7.966 20.327  90.17 161.21 89.93
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.159      407        6.557 7.966 18.892  90.07 93.08 89.68
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.159      407        20.327 7.966 6.557  89.68 111.87 90.17
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.163      427        18.892 7.966 20.327  90.17 161.21 89.93

 I2/a		 2/m		 Monoclinic

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

TITL exp_7297 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.556707   7.965544  18.891601  90.0673  93.0785  89.6758
ZERR   14.00   0.002506   0.003932   0.006331   0.0345   0.0379   0.0393
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.p4pgral!
Back-up copy of original file: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5582 7.9714 18.8687 90.0000 92.8154 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2037,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 418
Resolution range: ( 7.336 - 0.836)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_crystal.ini

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

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

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     75129-     4199      228      228        85       2.7       12299.96       5.69    0.093    0.072    0.114
      4199-     1884      217      208        79       2.6        2758.82       3.64    0.226    0.177    0.290
      1884-     1172      208      206        79       2.6        1473.20       2.41    0.294    0.231    0.389
      1172-      774      205      204        79       2.6         953.93       1.63    0.426    0.329    0.539
       774-      564      194      194        79       2.5         663.08       1.20    0.500    0.419    0.711
       564-      332      199      198        79       2.5         446.49       0.85    0.593    0.482    0.852
       332-      185      215      215        79       2.7         256.35       0.45    0.885    0.647    1.797
       185-       47      204      204        79       2.6         112.94       0.19    0.976    0.777    3.769
        47-     -162      198      198        79       2.5         -51.85      -0.07    0.983    0.799    0.000
      -162-    -1085      169      169        79       2.1        -351.74      -0.54    0.702    0.653    0.000
-----------------------------------------------------------------------------------------------------------------
     75129-    -1085     2037     2024       796       2.5        2026.58       1.64    0.214    0.170    0.295
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      184      184       77                2.4       10020.73      4.38     0.108    0.086    0.133    0.970
  1.88- 1.46      199      196       79                2.5        2477.47      2.36     0.218    0.176    0.320    0.900
  1.46- 1.27      200      198       77                2.6        2570.60      2.33     0.180    0.137    0.242    0.965
  1.27- 1.14      201      199       78                2.6        1861.04      1.77     0.235    0.191    0.337    0.974
  1.14- 1.06      206      205       79                2.6        1612.40      1.65     0.250    0.202    0.368    0.941
  1.06- 1.00      206      206       82                2.5        1078.50      1.33     0.375    0.299    0.634    0.801
  1.00- 0.95      206      205       78                2.6         561.61      0.97     0.454    0.350    0.804    0.660
  0.95- 0.90      209      208       81                2.6         406.87      0.73     0.534    0.413    0.943    0.573
  0.90- 0.87      208      206       77                2.7         441.26      0.82     0.500    0.369    0.839    0.744
  0.87- 0.84      218      217       88                2.5         229.03      0.44     0.594    0.495    1.862    0.496
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     2037     2024      796                2.5        2026.58      1.64     0.214    0.170    0.295    0.969
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.88      184       95       77    81.1        2.4       10020.73      7.14     0.108    0.086    0.133    0.970
  1.88- 1.46      196       95       79    83.2        2.5        2477.47      3.98     0.218    0.176    0.320    0.900
  1.46- 1.27      198       95       77    81.1        2.6        2570.60      3.92     0.180    0.137    0.242    0.965
  1.27- 1.14      199       95       78    82.1        2.6        1861.04      2.92     0.235    0.191    0.337    0.974
  1.14- 1.06      205       95       79    83.2        2.6        1612.40      2.68     0.250    0.202    0.368    0.941
  1.06- 1.00      206       95       82    86.3        2.5        1078.50      2.32     0.375    0.299    0.634    0.801
  1.00- 0.95      205       95       78    82.1        2.6         561.61      1.56     0.454    0.350    0.804    0.660
  0.95- 0.90      208       95       81    85.3        2.6         406.87      1.19     0.534    0.413    0.943    0.573
  0.90- 0.87      206       95       77    81.1        2.7         441.26      1.37     0.500    0.369    0.839    0.744
  0.87- 0.84      217      102       88    86.3        2.5         229.03      0.71     0.594    0.495    1.862    0.496
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.84     2024      957      796    83.2        2.5        2026.58      2.71     0.214    0.170    0.295    0.969
Reduction sum: file://Rac-deu-SCX5/D/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7297/exp_7297_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2024 reflections on 420 frames saved into \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4042 reflections on 34 virtual frames (width 20, step 12) saved into \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_dyn.cif_pets
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
AUTOCHEM INFO:  .cif_od file successfully validated for the use with AutoChem 7, ED extension
Reading tabbin file: "\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
WD P/CAL INFO: \\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.02, y0: 190.54, 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-53-5NH295CH3\exp_7297\exp_7297.CAP_shape' to '\\Rac-deu-SCX5\D\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\bup\exp_7297_Thu-Nov-07-08-56-37-2024.CAP_shape')
