Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.par

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

HYPIX CAMERA INTERFACE
ABS INFO: Face list (0 faces) imported from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
   No constraint
   UB - matrix:
      -0.000594    0.002878    0.000622   (  0.000001    0.000002    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001364   -0.000543   (  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:
      -0.000594    0.002878    0.000622   (  0.000001    0.000002    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001364   -0.000543   (  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 )
UB fit with 370 obs out of 1000 (total:1000,skipped:0) (37.00%)
    unit cell:
       6.5499(18)  7.482(3) 18.971(6)       
      89.41(3)    93.77(2)  90.26(3)  
      V = 927.6(6) 
    unit cell:
       6.5686(12)  7.447(4)  18.999(4)       
      90.0        93.525(18) 90.0      
      V = 927.6(6) 
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 15:09:51 2032)!
Start settings for finalizer2, chemical formula from:
D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_sample.ini
Al C H N O
AC6 unit cell: 6.71791 7.66751 19.45004 89.45461 93.75586 90.21635
Start settings for finalizer2, chemical formula from:
D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_sample.ini
Al C H N O
AC6 unit cell: 6.71791 7.66751 19.45004 89.45461 93.75586 90.21635
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
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:0; odd:0
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.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=663.666)
20 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-52.0000 max=17317.0000
PROFFIT INFO: signal sum lp corr: min=-0.3751 max=68.4120
PROFFIT INFO: background sum: min=2.0000 max=2452.0000
PROFFIT INFO: background sum sig2: min=36.0000 max=16442.0000
PROFFIT INFO: num of signal pixels: min=47 max=334
PROFFIT INFO: Inet: min=-250.1017 max=68411.9609
PROFFIT INFO: sig(Inet): min=12.0515 max=978.3397
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=115.08
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      398     790    1098    1300    1442    1818    2069    2229    2289    2301    2301
Percent     17.3    34.3    47.7    56.5    62.7    79.0    89.9    96.9    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2645    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         2645    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68412-      3720           230         10575.58          30.72     100.00
      3709-      1354           230          2213.59          11.37     100.00
      1354-       773           230          1027.78           6.68     100.00
       772-       481           230           618.72           4.77      97.39
       480-       268           230           361.55           2.97      33.48
       268-       144           230           202.06           1.87       3.91
       143-        71           230           106.64           1.08       0.00
        71-        21           230            39.74           0.49       0.00
        21-       -37           230           -12.33          -0.20       0.00
       -37-      -250           231           -80.23          -0.99       0.00
------------------------------------------------------------------------------------
     68412-      -250          2301          1504.62           5.87      43.46
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.83           230          6806.37          23.07       83.91
      1.83-      1.46           230          1834.46           7.87       65.65
      1.46-      1.26           230          1547.05           6.27       55.22
      1.26-      1.15           230          1749.20           5.49       44.35
      1.15-      1.07           230          1168.84           4.86       48.70
      1.07-      1.00           230           682.04           3.55       39.13
      1.00-      0.95           230           401.98           2.34       30.87
      0.95-      0.91           230           318.30           1.99       26.96
      0.91-      0.87           230           338.03           2.01       24.78
      0.87-      0.84           231           205.58           1.30       15.15
------------------------------------------------------------------------------------
      9.72-      0.84          2301          1504.62           5.87       43.46
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat
Started at Thu Sep 19 15:17:01 2024
Sorting 2301 observations
189 unique observations with >     7.00 F2/sig(F2)
2301 observations in 1 runs
Run #  start #  end #  total #
    1       2     477     476
Total number of frames 476
Maximum number of 189 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2301 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
541 observations >     7.00 F2/sig(F2)
541 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #27 of 159 skipped from refinement
Frame #113 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 541 removed 47 = 494, unique = 194)
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)
 
494 observations in 1 runs
Run #  start #  end #  total #
    1       1     158     158
Total number of frames 158
Frame #5 of 158 skipped from refinement
Frame #26 of 158 skipped from refinement
Frame #112 of 158 skipped from refinement
Frame #132 of 158 skipped from refinement
Frame #147 of 158 skipped from refinement
Frame #151 of 158 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
194 unique data precomputed (should be 194)
194 unique data with 494 observations
Combined refinement in use
Rint:    0.20751
There are 152 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 151 pars with 11476 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14006
Using Levenberg-Marquardt:    0.00010
New wR=   0.12395
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09132
Rint for all data:        0.20751 with corrections    0.20414
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12395
Using Levenberg-Marquardt:    0.00001
New wR=   0.12270
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09485
Rint for all data:        0.20751 with corrections    0.20542
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12270
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
New wR=   0.31770
Using Levenberg-Marquardt:    0.00100
New wR=   0.13493
Using Levenberg-Marquardt:    0.01000
New wR=   0.12214
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09296
Rint for all data:        0.20751 with corrections    0.20424
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12214
Using Levenberg-Marquardt:    0.00100
New wR=   0.12209
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09329
Rint for all data:        0.20751 with corrections    0.20423
Final wR=   0.12209
Final frame scales: Min=  0.8770 Max=  1.4648
PROFFIT INFO: Inet (after scale3 abspack): min=-276.0901 max=81741.2734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5882 max=798.5522

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/478
2301 reflections read from tmp file
119 reflections are rejected (87 as outliers, 32 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    463     96    242

Initial Chi^2=   3.39496
Cycle 1, Chi^2=   0.94586
Current error model SIG(F2)^2 =   3.90*(I_RAW + I_BACK)+(0.11420*<F2>)^2
Cycle 2, Chi^2=   1.00133
Current error model SIG(F2)^2 =   3.87*(I_RAW + I_BACK)+(0.08913*<F2>)^2
Cycle 3, Chi^2=   1.00129
Current error model SIG(F2)^2 =   3.95*(I_RAW + I_BACK)+(0.07999*<F2>)^2
Cycle 4, Chi^2=   1.00070
Current error model SIG(F2)^2 =   4.00*(I_RAW + I_BACK)+(0.07573*<F2>)^2
Cycle 5, Chi^2=   1.00037
Current error model SIG(F2)^2 =   4.02*(I_RAW + I_BACK)+(0.07361*<F2>)^2
Cycle 6, Chi^2=   1.00020
Current error model SIG(F2)^2 =   4.03*(I_RAW + I_BACK)+(0.07253*<F2>)^2
Cycle 7, Chi^2=   1.00010
Current error model SIG(F2)^2 =   4.04*(I_RAW + I_BACK)+(0.07196*<F2>)^2
Cycle 8, Chi^2=   1.00005
Current error model SIG(F2)^2 =   4.04*(I_RAW + I_BACK)+(0.07166*<F2>)^2
Final Chi^2=   1.00005
Final error model SIG(F2)^2 =   4.04*(I_RAW + I_BACK)+(0.07166*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81741-      3619           230         10325.60           9.84     100.00
      3599-      1379           230          2171.60           5.10     100.00
      1359-       766           230          1009.46           3.26      46.96
       765-       471           230           611.32           2.31      12.61
       470-       265           230           358.79           1.49       2.17
       264-       142           230           200.00           0.94       0.87
       142-        68           230           105.47           0.55       0.00
        68-        21           230            39.25           0.24       0.00
        21-       -37           230           -12.67          -0.07       0.00
       -37-      -276           231           -82.83          -0.35       0.00
------------------------------------------------------------------------------------
     81741-      -276          2301          1471.92           2.33      26.25
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.83           230          6930.04           6.91       74.35
      1.83-      1.46           230          1756.03           3.46       43.04
      1.46-      1.26           230          1459.43           2.81       35.22
      1.26-      1.15           230          1578.27           2.39       29.13
      1.15-      1.07           230          1119.76           2.22       29.57
      1.07-      1.00           230           663.14           1.67       18.70
      1.00-      0.95           230           381.51           1.15       10.43
      0.95-      0.91           230           299.62           0.99        6.96
      0.91-      0.87           230           335.41           1.00       11.74
      0.87-      0.84           231           201.54           0.68        3.46
------------------------------------------------------------------------------------
      9.72-      0.84          2301          1471.92           2.33       26.25
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.83           230          6930.04           6.91       74.35
      9.72-      1.46           460          4343.03           5.19       58.70
      9.72-      1.26           690          3381.83           4.39       50.87
      9.72-      1.15           920          2930.94           3.89       45.43
      9.72-      1.07          1150          2568.71           3.56       42.26
      9.72-      1.00          1380          2251.11           3.24       38.33
      9.72-      0.95          1610          1984.03           2.95       34.35
      9.72-      0.91          1840          1773.48           2.70       30.92
      9.72-      0.87          2070          1613.69           2.51       28.79
      9.72-      0.84          2301          1471.92           2.33       26.25
------------------------------------------------------------------------------------
      9.72-      0.84          2301          1471.92           2.33       26.25
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81741.273,used system gain:1.0)!

Without outlier rejection...
Rint      0.205; Rsigma      0.223:  data 2301  -> merged 835
With outlier rejection (microED)...
Rint      0.159; Rsigma      0.223:  data 2262  -> merged 835
Rejected total: 39, method 'ADD' 17, method 'SUB' 22

Completeness
direct cell (a, b, c) = (6.739, 7.628, 19.483), (alpha, beta, gamma) = (90.000, 93.520, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837188, 9.723179


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

   range              data     theory  redun    '%'       total
  19.45 -    1.88       85       96     2.51    88.54      213
   1.88 -    1.47       84       96     2.70    87.50      227
   1.47 -    1.27       85       96     2.73    88.54      232
   1.26 -    1.15       81       96     2.77    84.38      224
   1.15 -    1.07       85       96     2.67    88.54      227
   1.07 -    1.00       87       96     2.69    90.62      234
   1.00 -    0.95       83       96     2.80    86.46      232
   0.95 -    0.91       84       96     2.74    87.50      230
   0.91 -    0.87       81       96     2.85    84.38      231
   0.87 -    0.84       81       98     2.64    82.65      214
 ---------------------------------------------------------------
  19.45 -    0.84      836      962     2.71    86.90     2264
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 15:17:02 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


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


Original cell in Angstroms and degrees: 

   6.717915   7.667511  19.450040  89.4546  93.7559  90.2163 

    2262 Reflections read from file exp_7303.hkl

    1213 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =    9.13


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


N (total) =           0    611    599    610      0    910    807    805   1213


N (int>3sigma) =      0    321    379    332      0    516    468    467    702


Mean intensity =    0.0   23.6   28.3   19.5    0.0   23.8   25.4   26.3   25.1


Mean int/sigma =    0.0    8.5   10.3    8.1    0.0    8.9    9.4    9.5    9.1

Lattice type: I chosen          Volume:       999.66

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

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:       6.718    7.668   10.755   69.57   75.26   89.78 

Niggli form:     a.a =    45.130      b.b =    58.791      c.c =   115.664
                 b.c =    28.783      a.c =    18.383      a.b =     0.194 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.643    MONOCLINIC I-lattice R(int) = 0.122 [   760] Vol =    999.7
Cell:    6.718   7.668  19.450   89.45   93.76   90.22    Volume:       999.66
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) = 0.104 [   583] Vol =    499.8
Cell:    6.718   7.668  10.755   69.57   75.26   89.78    Volume:       499.83
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    611    599    610      0    910    807    805   1213


N (int>3sigma) =      0    321    379    332      0    516    468    467    702


Mean intensity =    0.0   23.6   28.3   19.5    0.0   23.8   25.4   26.3   25.1


Mean int/sigma =    0.0    8.5   10.3    8.1    0.0    8.9    9.4    9.5    9.1


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.171 [expected .968 centrosym and .736 non-centrosym]

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


 N        64    75    17
 N I>3s   40     1    15
 <I>    43.4   0.5 112.9
 <I/s>  13.6   0.4  27.0


  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    0.152      320        6.718 7.668 19.450  89.45 93.76 90.22
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.152      320        20.989 7.668 6.718  90.22 112.38 89.43
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.152      320        19.450 7.668 20.989  89.43 161.37 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.120      723        6.718 7.668 19.450  89.45 93.76 90.22
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.120      723        20.989 7.668 6.718  90.22 112.38 89.43
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.122      760        19.450 7.668 20.989  89.43 161.37 90.55

 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_7303 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.717915   7.667511  19.450040  89.4546  93.7559  90.2163
ZERR   14.00   0.001231   0.001839   0.003406   0.0180   0.0150   0.0204
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.7393 7.6278 19.4831 90.0000 93.5204 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2301,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 474
Resolution range: ( 9.704 - 0.834)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_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  
-----------------------------------------------------------------------------------------------------------------
     78718-     3364      239      223        88       2.5       10454.44       9.87    0.067    0.052    0.079
      3364-     1251      243      225        83       2.7        2014.27       4.81    0.220    0.161    0.269
      1251-      761      227      226        83       2.7         925.83       2.92    0.335    0.244    0.402
       761-      443      245      241        83       2.9         560.30       2.07    0.425    0.291    0.510
       443-      275      237      237        83       2.9         367.87       1.36    0.588    0.419    0.746
       275-      190      229      229        83       2.8         232.58       0.98    0.649    0.458    0.844
       190-      108      205      205        83       2.5         148.00       0.64    0.626    0.515    0.917
       108-       52      234      234        83       2.8          78.87       0.38    0.751    0.561    1.182
        52-       10      226      226        83       2.7          29.99       0.17    0.936    0.711    2.795
        10-     -265      216      216        83       2.6         -29.02      -0.12    0.770    0.596    0.000
-----------------------------------------------------------------------------------------------------------------
     78718-     -265     2301     2262       835       2.7        1467.10       2.31    0.159    0.118    0.183
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.87      218      213       85                2.5        7149.96      6.90     0.058    0.045    0.067    0.995
  1.87- 1.47      234      228       84                2.7        1961.58      3.77     0.131    0.098    0.163    0.975
  1.47- 1.26      236      231       85                2.7        1427.44      2.76     0.220    0.161    0.267    0.931
  1.26- 1.15      232      226       81                2.8        1577.97      2.37     0.192    0.143    0.218    0.985
  1.15- 1.07      230      225       85                2.6        1133.29      2.23     0.249    0.184    0.293    0.948
  1.07- 1.00      240      234       87                2.7         615.80      1.57     0.251    0.190    0.334    0.961
  1.00- 0.95      235      231       83                2.8         328.87      1.06     0.476    0.326    0.576    0.848
  0.95- 0.91      232      231       84                2.8         296.25      1.00     0.448    0.322    0.574    0.751
  0.91- 0.87      234      233       81                2.9         328.24      0.97     0.501    0.345    0.648    0.698
  0.87- 0.84      210      210       80                2.6         200.29      0.67     0.666    0.516    0.948    0.315
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     2301     2262      835                2.7        1467.10      2.31     0.159    0.118    0.183    0.990
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.87      213       96       85    88.5        2.5        7149.96     11.37     0.058    0.045    0.067    0.995
  1.87- 1.47      228       96       84    87.5        2.7        1961.58      6.33     0.131    0.098    0.163    0.975
  1.47- 1.26      231       96       85    88.5        2.7        1427.44      4.83     0.220    0.161    0.267    0.931
  1.26- 1.15      226       96       81    84.4        2.8        1577.97      4.03     0.192    0.143    0.218    0.985
  1.15- 1.07      225       96       85    88.5        2.6        1133.29      3.85     0.249    0.184    0.293    0.948
  1.07- 1.00      234       96       87    90.6        2.7         615.80      2.66     0.251    0.190    0.334    0.961
  1.00- 0.95      231       96       83    86.5        2.8         328.87      1.91     0.476    0.326    0.576    0.848
  0.95- 0.91      231       96       84    87.5        2.8         296.25      1.82     0.448    0.322    0.574    0.751
  0.91- 0.87      233       96       81    84.4        2.9         328.24      1.85     0.501    0.345    0.648    0.698
  0.87- 0.84      210       97       80    82.5        2.6         200.29      1.23     0.666    0.516    0.948    0.315
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     2262      961      835    86.9        2.7        1467.10      3.95     0.159    0.118    0.183    0.990
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_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:
      -0.000580    0.002810    0.000606   (  0.000001    0.000001    0.000000 )
       0.002213   -0.001026    0.001012   (  0.000000    0.000001    0.000000 )
       0.002964    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   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:
      -0.000580    0.002810    0.000606   (  0.000001    0.000001    0.000000 )
       0.002213   -0.001026    0.001012   (  0.000000    0.000001    0.000000 )
       0.002964    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   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 )
    unit cell:
       6.7179(12)  7.6675(18) 19.450(3)       
      89.455(18)  93.756(15)  90.22(2)  
      V = 999.7(3) 
    unit cell:
       6.7393(15)  7.628(4) 19.483(5)       
      90.0        93.52(2)  90.0      
      V = 999.7(7) 
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 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
20 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-52.0000 max=17317.0000
PROFFIT INFO: signal sum lp corr: min=-0.3751 max=68.4120
PROFFIT INFO: background sum: min=2.0000 max=2452.0000
PROFFIT INFO: background sum sig2: min=36.0000 max=16442.0000
PROFFIT INFO: num of signal pixels: min=47 max=334
PROFFIT INFO: Inet: min=-250.1017 max=68411.9609
PROFFIT INFO: sig(Inet): min=12.0515 max=978.3397
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=115.08
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      796    1580    2196    2600    2884    3636    4138    4458    4578    4602    4602
Percent     17.3    34.3    47.7    56.5    62.7    79.0    89.9    96.9    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2645    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         2645    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68412-      3720           230         10575.58          30.72     100.00
      3709-      1354           230          2213.59          11.37     100.00
      1354-       773           230          1027.78           6.68     100.00
       772-       481           230           618.72           4.77      97.39
       480-       268           230           361.55           2.97      33.48
       268-       144           230           202.06           1.87       3.91
       143-        71           230           106.64           1.08       0.00
        71-        21           230            39.74           0.49       0.00
        21-       -37           230           -12.33          -0.20       0.00
       -37-      -250           231           -80.23          -0.99       0.00
------------------------------------------------------------------------------------
     68412-      -250          2301          1504.62           5.87      43.46
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.83           230          6806.37          23.07       83.91
      1.83-      1.46           230          1834.46           7.87       65.65
      1.46-      1.26           230          1547.05           6.27       55.22
      1.26-      1.15           230          1749.20           5.49       44.35
      1.15-      1.07           230          1168.84           4.86       48.70
      1.07-      1.00           230           682.04           3.55       39.13
      1.00-      0.95           230           401.98           2.34       30.87
      0.95-      0.91           230           318.30           1.99       26.96
      0.91-      0.87           230           338.03           2.01       24.78
      0.87-      0.84           231           205.58           1.30       15.15
------------------------------------------------------------------------------------
      9.72-      0.84          2301          1504.62           5.87       43.46
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat
Started at Thu Sep 19 15:17:04 2024
Sorting 2301 observations
189 unique observations with >     7.00 F2/sig(F2)
2301 observations in 1 runs
Run #  start #  end #  total #
    1       2     477     476
Total number of frames 476
Maximum number of 189 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2301 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
541 observations >     7.00 F2/sig(F2)
541 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #27 of 159 skipped from refinement
Frame #113 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 541 removed 47 = 494, unique = 194)
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)
 
494 observations in 1 runs
Run #  start #  end #  total #
    1       1     158     158
Total number of frames 158
Frame #5 of 158 skipped from refinement
Frame #26 of 158 skipped from refinement
Frame #112 of 158 skipped from refinement
Frame #132 of 158 skipped from refinement
Frame #147 of 158 skipped from refinement
Frame #151 of 158 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
194 unique data precomputed (should be 194)
194 unique data with 494 observations
Combined refinement in use
Rint:    0.20751
There are 152 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 151 pars with 11476 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14006
Using Levenberg-Marquardt:    0.00010
New wR=   0.12395
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09132
Rint for all data:        0.20751 with corrections    0.20414
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12395
Using Levenberg-Marquardt:    0.00001
New wR=   0.12270
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09485
Rint for all data:        0.20751 with corrections    0.20542
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12270
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
New wR=   0.31770
Using Levenberg-Marquardt:    0.00100
New wR=   0.13493
Using Levenberg-Marquardt:    0.01000
New wR=   0.12214
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09296
Rint for all data:        0.20751 with corrections    0.20424
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12214
Using Levenberg-Marquardt:    0.00100
New wR=   0.12209
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09553 with corrections    0.09329
Rint for all data:        0.20751 with corrections    0.20423
Final wR=   0.12209
Final frame scales: Min=  0.8770 Max=  1.4648
PROFFIT INFO: Inet (after scale3 abspack): min=-276.0901 max=81741.2734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5882 max=798.5522

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/478
2301 reflections read from tmp file
119 reflections are rejected (87 as outliers, 32 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    463     96    242

Initial Chi^2=   3.39496
Cycle 1, Chi^2=   0.94586
Current error model SIG(F2)^2 =   3.90*(I_RAW + I_BACK)+(0.11420*<F2>)^2
Cycle 2, Chi^2=   1.00133
Current error model SIG(F2)^2 =   3.87*(I_RAW + I_BACK)+(0.08913*<F2>)^2
Cycle 3, Chi^2=   1.00129
Current error model SIG(F2)^2 =   3.95*(I_RAW + I_BACK)+(0.07999*<F2>)^2
Cycle 4, Chi^2=   1.00070
Current error model SIG(F2)^2 =   4.00*(I_RAW + I_BACK)+(0.07573*<F2>)^2
Cycle 5, Chi^2=   1.00037
Current error model SIG(F2)^2 =   4.02*(I_RAW + I_BACK)+(0.07361*<F2>)^2
Cycle 6, Chi^2=   1.00020
Current error model SIG(F2)^2 =   4.03*(I_RAW + I_BACK)+(0.07253*<F2>)^2
Cycle 7, Chi^2=   1.00010
Current error model SIG(F2)^2 =   4.04*(I_RAW + I_BACK)+(0.07196*<F2>)^2
Cycle 8, Chi^2=   1.00005
Current error model SIG(F2)^2 =   4.04*(I_RAW + I_BACK)+(0.07166*<F2>)^2
Final Chi^2=   1.00005
Final error model SIG(F2)^2 =   4.04*(I_RAW + I_BACK)+(0.07166*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81741-      3619           230         10325.60           9.84     100.00
      3599-      1379           230          2171.60           5.10     100.00
      1359-       766           230          1009.46           3.26      46.96
       765-       471           230           611.32           2.31      12.61
       470-       265           230           358.79           1.49       2.17
       264-       142           230           200.00           0.94       0.87
       142-        68           230           105.47           0.55       0.00
        68-        21           230            39.25           0.24       0.00
        21-       -37           230           -12.67          -0.07       0.00
       -37-      -276           231           -82.83          -0.35       0.00
------------------------------------------------------------------------------------
     81741-      -276          2301          1471.92           2.33      26.25
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.83           230          6930.04           6.91       74.35
      1.83-      1.46           230          1756.03           3.46       43.04
      1.46-      1.26           230          1459.43           2.81       35.22
      1.26-      1.15           230          1578.27           2.39       29.13
      1.15-      1.07           230          1119.76           2.22       29.57
      1.07-      1.00           230           663.14           1.67       18.70
      1.00-      0.95           230           381.51           1.15       10.43
      0.95-      0.91           230           299.62           0.99        6.96
      0.91-      0.87           230           335.41           1.00       11.74
      0.87-      0.84           231           201.54           0.68        3.46
------------------------------------------------------------------------------------
      9.72-      0.84          2301          1471.92           2.33       26.25
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.83           230          6930.04           6.91       74.35
      9.72-      1.46           460          4343.03           5.19       58.70
      9.72-      1.26           690          3381.83           4.39       50.87
      9.72-      1.15           920          2930.94           3.89       45.43
      9.72-      1.07          1150          2568.71           3.56       42.26
      9.72-      1.00          1380          2251.11           3.24       38.33
      9.72-      0.95          1610          1984.03           2.95       34.35
      9.72-      0.91          1840          1773.48           2.70       30.92
      9.72-      0.87          2070          1613.69           2.51       28.79
      9.72-      0.84          2301          1471.92           2.33       26.25
------------------------------------------------------------------------------------
      9.72-      0.84          2301          1471.92           2.33       26.25
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81741.273,used system gain:1.0)!

Without outlier rejection...
Rint      0.205; Rsigma      0.223:  data 2301  -> merged 835
With outlier rejection (microED)...
Rint      0.159; Rsigma      0.223:  data 2262  -> merged 835
Rejected total: 39, method 'ADD' 17, method 'SUB' 22

Completeness
direct cell (a, b, c) = (6.739, 7.628, 19.483), (alpha, beta, gamma) = (90.000, 93.520, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837188, 9.723179


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

   range              data     theory  redun    '%'       total
  19.45 -    1.88       85       96     2.51    88.54      213
   1.88 -    1.47       84       96     2.70    87.50      227
   1.47 -    1.27       85       96     2.73    88.54      232
   1.26 -    1.15       81       96     2.77    84.38      224
   1.15 -    1.07       85       96     2.67    88.54      227
   1.07 -    1.00       87       96     2.69    90.62      234
   1.00 -    0.95       83       96     2.80    86.46      232
   0.95 -    0.91       84       96     2.74    87.50      230
   0.91 -    0.87       81       96     2.85    84.38      231
   0.87 -    0.84       81       98     2.64    82.65      214
 ---------------------------------------------------------------
  19.45 -    0.84      836      962     2.71    86.90     2264
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 15:17:02 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


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


Original cell in Angstroms and degrees: 

   6.717915   7.667511  19.450040  89.4546  93.7559  90.2163 

    2262 Reflections read from file exp_7303.hkl

    1213 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =    9.13


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


N (total) =           0    611    599    610      0    910    807    805   1213


N (int>3sigma) =      0    321    379    332      0    516    468    467    702


Mean intensity =    0.0   23.6   28.3   19.5    0.0   23.8   25.4   26.3   25.1


Mean int/sigma =    0.0    8.5   10.3    8.1    0.0    8.9    9.4    9.5    9.1

Lattice type: I chosen          Volume:       999.66

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

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:       6.718    7.668   10.755   69.57   75.26   89.78 

Niggli form:     a.a =    45.130      b.b =    58.791      c.c =   115.664
                 b.c =    28.783      a.c =    18.383      a.b =     0.194 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.643    MONOCLINIC I-lattice R(int) = 0.122 [   760] Vol =    999.7
Cell:    6.718   7.668  19.450   89.45   93.76   90.22    Volume:       999.66
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) = 0.104 [   583] Vol =    499.8
Cell:    6.718   7.668  10.755   69.57   75.26   89.78    Volume:       499.83
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    611    599    610      0    910    807    805   1213


N (int>3sigma) =      0    321    379    332      0    516    468    467    702


Mean intensity =    0.0   23.6   28.3   19.5    0.0   23.8   25.4   26.3   25.1


Mean int/sigma =    0.0    8.5   10.3    8.1    0.0    8.9    9.4    9.5    9.1


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.171 [expected .968 centrosym and .736 non-centrosym]

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


 N        64    75    17
 N I>3s   40     1    15
 <I>    43.4   0.5 112.9
 <I/s>  13.6   0.4  27.0


  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    0.152      320        6.718 7.668 19.450  89.45 93.76 90.22
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.152      320        20.989 7.668 6.718  90.22 112.38 89.43
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.152      320        19.450 7.668 20.989  89.43 161.37 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.120      723        6.718 7.668 19.450  89.45 93.76 90.22
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.120      723        20.989 7.668 6.718  90.22 112.38 89.43
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.122      760        19.450 7.668 20.989  89.43 161.37 90.55

 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_7303 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.717915   7.667511  19.450040  89.4546  93.7559  90.2163
ZERR   14.00   0.001231   0.001839   0.003406   0.0180   0.0150   0.0204
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.7393 7.6278 19.4831 90.0000 93.5204 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2301,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 474
Resolution range: ( 9.704 - 0.834)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_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  
-----------------------------------------------------------------------------------------------------------------
     78718-     3364      239      223        88       2.5       10454.44       9.87    0.067    0.052    0.079
      3364-     1251      243      225        83       2.7        2014.27       4.81    0.220    0.161    0.269
      1251-      761      227      226        83       2.7         925.83       2.92    0.335    0.244    0.402
       761-      443      245      241        83       2.9         560.30       2.07    0.425    0.291    0.510
       443-      275      237      237        83       2.9         367.87       1.36    0.588    0.419    0.746
       275-      190      229      229        83       2.8         232.58       0.98    0.649    0.458    0.844
       190-      108      205      205        83       2.5         148.00       0.64    0.626    0.515    0.917
       108-       52      234      234        83       2.8          78.87       0.38    0.751    0.561    1.182
        52-       10      226      226        83       2.7          29.99       0.17    0.936    0.711    2.795
        10-     -265      216      216        83       2.6         -29.02      -0.12    0.770    0.596    0.000
-----------------------------------------------------------------------------------------------------------------
     78718-     -265     2301     2262       835       2.7        1467.10       2.31    0.159    0.118    0.183
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.87      218      213       85                2.5        7149.96      6.90     0.058    0.045    0.067    0.995
  1.87- 1.47      234      228       84                2.7        1961.58      3.77     0.131    0.098    0.163    0.975
  1.47- 1.26      236      231       85                2.7        1427.44      2.76     0.220    0.161    0.267    0.931
  1.26- 1.15      232      226       81                2.8        1577.97      2.37     0.192    0.143    0.218    0.985
  1.15- 1.07      230      225       85                2.6        1133.29      2.23     0.249    0.184    0.293    0.948
  1.07- 1.00      240      234       87                2.7         615.80      1.57     0.251    0.190    0.334    0.961
  1.00- 0.95      235      231       83                2.8         328.87      1.06     0.476    0.326    0.576    0.848
  0.95- 0.91      232      231       84                2.8         296.25      1.00     0.448    0.322    0.574    0.751
  0.91- 0.87      234      233       81                2.9         328.24      0.97     0.501    0.345    0.648    0.698
  0.87- 0.84      210      210       80                2.6         200.29      0.67     0.666    0.516    0.948    0.315
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     2301     2262      835                2.7        1467.10      2.31     0.159    0.118    0.183    0.990
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.87      213       96       85    88.5        2.5        7149.96     11.37     0.058    0.045    0.067    0.995
  1.87- 1.47      228       96       84    87.5        2.7        1961.58      6.33     0.131    0.098    0.163    0.975
  1.47- 1.26      231       96       85    88.5        2.7        1427.44      4.83     0.220    0.161    0.267    0.931
  1.26- 1.15      226       96       81    84.4        2.8        1577.97      4.03     0.192    0.143    0.218    0.985
  1.15- 1.07      225       96       85    88.5        2.6        1133.29      3.85     0.249    0.184    0.293    0.948
  1.07- 1.00      234       96       87    90.6        2.7         615.80      2.66     0.251    0.190    0.334    0.961
  1.00- 0.95      231       96       83    86.5        2.8         328.87      1.91     0.476    0.326    0.576    0.848
  0.95- 0.91      231       96       84    87.5        2.8         296.25      1.82     0.448    0.322    0.574    0.751
  0.91- 0.87      233       96       81    84.4        2.9         328.24      1.85     0.501    0.345    0.648    0.698
  0.87- 0.84      210       97       80    82.5        2.6         200.29      1.23     0.666    0.516    0.948    0.315
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     2262      961      835    86.9        2.7        1467.10      3.95     0.159    0.118    0.183    0.990
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2262 reflections on 480 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4732 reflections on 39 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3917 reflections on 39 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 16:09:52 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_cracker.par written
 
Instrument model: dd: 663.67, x0: 387.85, y0: 193.88, beam: 0.01, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\bup\exp_7303_Thu-Sep-19-16-09-53-2024.CAP_shape')
