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"
NOTE: Peak table with no peaks!
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 14:56:59 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 14:57:00 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 119 skipped due to low intensity
PEAK EXTRACT INFO: 55 skipped due to odd profile size
PEAK EXTRACT INFO: 1007 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakextract_1"
PEAK EXTRACT INFO: 1007 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakextract_1"
PEAK EXTRACT INFO: 1007 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 14:57:20 2024
1007 peak locations are merged to 1000 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1000 unindexed peaks to the CrysAlis peak table (1000 with profile info)

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

UM TTT INFO: random number seed 1726750641!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 143(sub) 371(all), aP(31, 0)    6.52   10.52   14.78  69.69  79.58  75.23 pr:    915.62, r:     915.62
UM TTTSOLUTION  2:   2 116(sub) 345(all), aP(44, 0)    9.96   10.88   21.43  93.25  95.06  91.87 pr:   2308.30, r:    2308.30
UM TTTSOLUTION  3:   3 119(sub) 326(all), aP(31, 0)   10.55   14.51   22.83  78.86  79.96  72.13 pr:   3239.40, r:    3239.40
Peak table: 500(sub) 1000(all)
Best cell:   143 indexed, Niggli aP(31, 0):     6.52    10.52    14.78    69.69    79.58    75.23 prim:    915.62, red:     915.62
UM TTTSOLUTION  1:   4 143(sub) 371(all), aP(31, 0)    6.52   10.52   14.78  69.69  79.58  75.23 pr:    915.62, r:     915.62
UM TTTSOLUTION  2:   5 136(sub) 352(all), aP(44, 0)   13.76   14.53   14.90 118.37 110.10  95.95 pr:   2328.61, r:    2328.61
UM TTTSOLUTION  3:   6 132(sub) 350(all), aP(31, 0)   10.55   14.52   14.89  61.58  70.10  72.03 pr:   1856.46, r:    1856.46
UM TTTSOLUTION  4:   7 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  5:   8 160(sub) 343(all), aP(31, 0)    6.53   10.55   21.22  83.91  82.57  75.28 pr:   1398.51, r:    1398.51
UM TTTSOLUTION  6:   9 119(sub) 326(all), aP(31, 0)   10.55   14.51   22.83  78.86  79.96  72.13 pr:   3239.40, r:    3239.40
UM TTTSOLUTION  7:  10 122(sub) 326(all), aP(44, 0)   13.74   23.53   25.27  92.46  98.24 102.29 pr:   7881.69, r:    7881.69
Peak table: 500(sub) 1000(all)
Best cell:   143 indexed, Niggli aP(31, 0):     6.52    10.52    14.78    69.69    79.58    75.23 prim:    915.62, red:     915.62
UM TTTSOLUTION  1:  11 143(sub) 371(all), aP(31, 0)    6.52   10.52   14.78  69.69  79.58  75.23 pr:    915.62, r:     915.62
UM TTTSOLUTION  2:  12 136(sub) 352(all), aP(44, 0)   13.76   14.53   14.90 118.37 110.10  95.95 pr:   2328.61, r:    2328.61
UM TTTSOLUTION  3:  13 132(sub) 350(all), aP(31, 0)   10.55   14.52   14.89  61.58  70.10  72.03 pr:   1856.46, r:    1856.46
UM TTTSOLUTION  4:  14 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  5:  15 160(sub) 343(all), aP(31, 0)    6.53   10.55   21.22  83.91  82.57  75.28 pr:   1398.51, r:    1398.51
UM TTTSOLUTION  6:  16 119(sub) 326(all), aP(31, 0)   10.55   14.51   22.83  78.86  79.96  72.13 pr:   3239.40, r:    3239.40
UM TTTSOLUTION  7:  17 122(sub) 326(all), aP(44, 0)   13.74   23.53   25.27  92.46  98.24 102.29 pr:   7881.69, r:    7881.69
Peak table: 500(sub) 1000(all)
Best cell:   143 indexed, Niggli aP(31, 0):     6.52    10.52    14.78    69.69    79.58    75.23 prim:    915.62, red:     915.62
UM TTTSOLUTION  1:  18 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  19 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  3:  20 136(sub) 352(all), aP(44, 0)   13.76   14.53   14.90 118.37 110.10  95.95 pr:   2328.61, r:    2328.61
UM TTTSOLUTION  4:  21 132(sub) 350(all), aP(31, 0)   10.55   14.52   14.89  61.58  70.10  72.03 pr:   1856.46, r:    1856.46
UM TTTSOLUTION  5:  22 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  6:  23 160(sub) 343(all), aP(31, 0)    6.53   10.55   21.22  83.91  82.57  75.28 pr:   1398.51, r:    1398.51
UM TTTSOLUTION  7:  24 119(sub) 326(all), aP(31, 0)   10.55   14.51   22.83  78.86  79.96  72.13 pr:   3239.40, r:    3239.40
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTTSOLUTION  1:  25 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  26 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  3:  27 136(sub) 352(all), aP(44, 0)   13.76   14.53   14.90 118.37 110.10  95.95 pr:   2328.61, r:    2328.61
UM TTTSOLUTION  4:  28 132(sub) 350(all), aP(31, 0)   10.55   14.52   14.89  61.58  70.10  72.03 pr:   1856.46, r:    1856.46
UM TTTSOLUTION  5:  29 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  6:  30 160(sub) 343(all), aP(31, 0)    6.53   10.55   21.22  83.91  82.57  75.28 pr:   1398.51, r:    1398.51
UM TTTSOLUTION  7:  31 121(sub) 329(all), aP(44, 0)   14.52   14.96   22.71 106.26 100.76  95.40 pr:   4596.17, r:    4596.17
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTTSOLUTION  1:  32 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  33 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  34 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  35 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  36 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  6:  37 160(sub) 343(all), aP(31, 0)    6.53   10.55   21.22  83.91  82.57  75.28 pr:   1398.51, r:    1398.51
UM TTTSOLUTION  7:  38 121(sub) 334(all), aP(31, 0)   10.53   14.53   22.73  79.21  79.67  71.89 pr:   3219.06, r:    3219.06
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTTSOLUTION  1:  39 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  40 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  41 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  42 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  43 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  6:  44 121(sub) 334(all), aP(31, 0)   10.53   14.53   22.73  79.21  79.67  71.89 pr:   3219.06, r:    3219.06
UM TTTSOLUTION  7:  45 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  47 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  48 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  49 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  50 174(sub) 345(all), aP(31, 0)    6.54   10.53   21.05  83.31  82.66  75.13 pr:   1384.46, r:    1384.46
UM TTTSOLUTION  6:  51 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  7:  52 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTTSOLUTION  1:  53 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  54 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  55 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  56 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  57 174(sub) 345(all), aP(31, 0)    6.54   10.53   21.05  83.31  82.66  75.13 pr:   1384.46, r:    1384.46
UM TTTSOLUTION  6:  58 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  7:  59 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  60 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  61 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  62 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  63 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  64 174(sub) 345(all), aP(31, 0)    6.54   10.53   21.05  83.31  82.66  75.13 pr:   1384.46, r:    1384.46
UM TTTSOLUTION  6:  65 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  7:  66 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTTSOLUTION  1:  67 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  68 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  69 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  70 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  71 174(sub) 345(all), aP(31, 0)    6.54   10.53   21.05  83.31  82.66  75.13 pr:   1384.46, r:    1384.46
UM TTTSOLUTION  6:  72 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  7:  73 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  74 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  75 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  76 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  77 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  78 174(sub) 345(all), aP(31, 0)    6.54   10.53   21.05  83.31  82.66  75.13 pr:   1384.46, r:    1384.46
UM TTTSOLUTION  6:  79 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  7:  80 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
UM TTTSOLUTION  1:  81 150(sub) 358(all), mI(41, 2)    6.53    7.49   18.93  89.67  93.52  89.78 pr:    462.50, r:     924.99
UM TTTSOLUTION  2:  82 146(sub) 361(all), aP(44, 0)   10.85   13.09   14.95 100.14 103.57 110.96 pr:   1846.04, r:    1846.04
UM TTTSOLUTION  3:  83 143(sub) 368(all), mC(39, 2)   19.65    7.51   13.07  90.20 105.87  89.59 pr:    927.34, r:    1854.68
UM TTTSOLUTION  4:  84 156(sub) 351(all), aP(31, 0)   10.54   14.54   16.33  86.61  76.67  71.93 pr:   2313.64, r:    2313.64
UM TTTSOLUTION  5:  85 174(sub) 345(all), aP(31, 0)    6.54   10.53   21.05  83.31  82.66  75.13 pr:   1384.46, r:    1384.46
UM TTTSOLUTION  6:  86 144(sub) 345(all), aP(31, 0)   10.94   13.07   21.35  79.85  82.47  69.20 pr:   2801.76, r:    2801.76
UM TTTSOLUTION  7:  87 143(sub) 334(all), aP(44, 0)   14.54   14.97   22.83 106.44 100.41  95.54 pr:   4629.88, r:    4629.88
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.53     7.49    18.93    89.67    93.52    89.78 prim:    462.50, red:     924.99
Make subset: 0.00023
Make T-vectors: 0.08385
Make unit cell: 0.29937
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
      -0.001214   -0.003511   -0.001242   (  0.000002    0.000004    0.000001 )
       0.001278    0.000004   -0.002062   (  0.000002    0.000003    0.000001 )
       0.003583   -0.000778    0.001125   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(4)   7.467(6) 10.473(5)       
      110.29(6)  104.87(5)  89.89(6)  
      V = 462.5(6) 
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
      -0.001217   -0.003508   -0.001242   (  0.000002    0.000004    0.000002 )
       0.001279    0.000008   -0.002061   (  0.000001    0.000002    0.000001 )
       0.003568   -0.000813    0.001123   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(4)   7.467(6) 10.473(5)       
      110.29(6)  104.87(5)  89.89(6)  
      V = 462.5(6) 
UB fit with 372 obs out of 1000 (total:1000,skipped:0) (37.20%)
   UB - matrix:
      -0.001218   -0.003509   -0.001243   (  0.000002    0.000004    0.000002 )
       0.001279    0.000009   -0.002061   (  0.000001    0.000002    0.000001 )
       0.003567   -0.000814    0.001123   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(4)   7.464(6) 10.474(5)       
      110.30(6)  104.86(5)  89.90(6)  
      V = 462.4(6) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
      -0.001217   -0.003508   -0.001242   (  0.000002    0.000004    0.000002 )
       0.001279    0.000008   -0.002061   (  0.000001    0.000002    0.000001 )
       0.003568   -0.000813    0.001123   (  0.000002    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(4)   7.467(6) 10.473(5)       
      110.29(6)  104.87(5)  89.89(6)  
      V = 462.5(6) 
   No constraint
   UB - matrix:
      -0.000596    0.002888    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001375   -0.000561   (  0.000002    0.000003    0.000001 )
   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:
      -0.000596    0.002888    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001375   -0.000561   (  0.000002    0.000003    0.000001 )
   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 365 obs out of 1000 (total:1000,skipped:0) (36.50%)
    unit cell:
       6.556(4)  7.464(6) 18.944(11)       
      89.40(5)  93.64(5)  90.08(5)   
      V = 925(1) 
    unit cell:
       6.559(3)  7.439(10) 18.996(10)       
      90.0      93.52(4)   90.0       
      V = 925(1) 
um TTT end at 0.566279 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726750643!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 132(sub) 361(all), mI(41, 2)    6.58    7.47   18.96  89.65  93.78  90.25 pr:    464.63, r:     929.26
UM TTTSOLUTION  2:   2 129(sub) 368(all), mI(39, 2)   13.07    7.38   19.66  89.96 105.86  90.03 pr:    912.24, r:    1824.49
UM TTTSOLUTION  3:   3 120(sub) 337(all), aP(31, 0)   10.83   16.33   18.80  80.94  85.86  80.26 pr:   3231.66, r:    3231.66
UM TTTSOLUTION  4:   4 115(sub) 320(all), mP(33, 1)    6.58    7.37   37.75  90.39  93.82  90.31 pr:   1828.37, r:    1828.37
UM TTTSOLUTION  5:   5 116(sub) 296(all), aP(31, 0)   13.76   14.91   22.54  74.96  84.77  68.62 pr:   4161.39, r:    4161.39
UM TTTSOLUTION  6:   6 119(sub) 287(all), aP(44, 0)   15.03   18.74   28.09  90.42  94.17 109.17 pr:   7451.83, r:    7451.83
UM TTTSOLUTION  7:   7 108(sub) 280(all), aP(44, 0)   16.21   21.04   38.49  90.52 101.39  93.38 pr:  12846.70, r:   12846.70
Peak table: 500(sub) 1000(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.58     7.47    18.96    89.65    93.78    90.25 prim:    464.63, red:     929.26
UM TTTSOLUTION  1:   8 132(sub) 361(all), mI(41, 2)    6.58    7.47   18.96  89.65  93.78  90.25 pr:    464.63, r:     929.26
UM TTTSOLUTION  2:   9 129(sub) 368(all), mI(39, 2)   13.07    7.38   19.66  89.96 105.86  90.03 pr:    912.24, r:    1824.49
UM TTTSOLUTION  3:  10 120(sub) 337(all), aP(31, 0)   10.83   16.33   18.80  80.94  85.86  80.26 pr:   3231.66, r:    3231.66
UM TTTSOLUTION  4:  11 115(sub) 320(all), mP(33, 1)    6.58    7.37   37.75  90.39  93.82  90.31 pr:   1828.37, r:    1828.37
UM TTTSOLUTION  5:  12 116(sub) 296(all), aP(31, 0)   13.76   14.91   22.54  74.96  84.77  68.62 pr:   4161.39, r:    4161.39
UM TTTSOLUTION  6:  13 119(sub) 287(all), aP(44, 0)   15.03   18.74   28.09  90.42  94.17 109.17 pr:   7451.83, r:    7451.83
UM TTTSOLUTION  7:  14 124(sub) 270(all), aP(31, 0)   19.73   19.75   31.57  84.17  81.39  64.49 pr:  10970.74, r:   10970.74
Peak table: 500(sub) 1000(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.58     7.47    18.96    89.65    93.78    90.25 prim:    464.63, red:     929.26
UM TTTSOLUTION  1:  15 132(sub) 361(all), mI(41, 2)    6.58    7.47   18.96  89.65  93.78  90.25 pr:    464.63, r:     929.26
UM TTTSOLUTION  2:  16 129(sub) 368(all), mI(39, 2)   13.07    7.38   19.66  89.96 105.86  90.03 pr:    912.24, r:    1824.49
UM TTTSOLUTION  3:  17 116(sub) 352(all), aP(44, 0)    9.95   13.77   17.87 101.34  94.73 103.49 pr:   2312.37, r:    2312.37
UM TTTSOLUTION  4:  18 120(sub) 337(all), aP(31, 0)   10.83   16.33   18.80  80.94  85.86  80.26 pr:   3231.66, r:    3231.66
UM TTTSOLUTION  5:  19 115(sub) 320(all), mP(33, 1)    6.58    7.37   37.75  90.39  93.82  90.31 pr:   1828.37, r:    1828.37
UM TTTSOLUTION  6:  20 116(sub) 296(all), aP(31, 0)   13.76   14.91   22.54  74.96  84.77  68.62 pr:   4161.39, r:    4161.39
UM TTTSOLUTION  7:  21 119(sub) 287(all), aP(44, 0)   15.03   18.74   28.09  90.42  94.17 109.17 pr:   7451.83, r:    7451.83
Peak table: 500(sub) 1000(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.58     7.47    18.96    89.65    93.78    90.25 prim:    464.63, red:     929.26
UM TTTSOLUTION  1:  22 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  23 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  24 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  4:  25 120(sub) 337(all), aP(31, 0)   10.83   16.33   18.80  80.94  85.86  80.26 pr:   3231.66, r:    3231.66
UM TTTSOLUTION  5:  26 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  6:  27 131(sub) 308(all), aP(44, 0)   19.84   21.03   21.52 113.31 109.05  98.41 pr:   7390.42, r:    7390.42
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTTSOLUTION  1:  28 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  29 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  30 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  31 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  32 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  33 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  34 138(sub) 317(all), aP(31, 0)   10.54   19.90   19.90  64.35  84.05  81.73 pr:   3720.71, r:    3720.71
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTTSOLUTION  1:  35 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  36 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  37 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  38 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  39 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  40 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  41 134(sub) 329(all), aP(44, 0)    6.57   10.55   34.88  94.99  94.45 104.67 pr:   2318.10, r:    2318.10
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTTSOLUTION  1:  42 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  43 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  44 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  45 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  46 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  47 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  48 134(sub) 329(all), aP(44, 0)    6.57   10.55   34.88  94.99  94.45 104.67 pr:   2318.10, r:    2318.10
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  50 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  51 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  52 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  53 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  54 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  55 145(sub) 331(all), aP(44, 0)   15.20   16.25   20.48  99.14 109.45  95.99 pr:   4644.11, r:    4644.11
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTTSOLUTION  1:  56 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  57 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  58 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  59 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  60 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  61 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  62 145(sub) 331(all), aP(44, 0)   15.20   16.25   20.48  99.14 109.45  95.99 pr:   4644.11, r:    4644.11
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  63 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  64 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  65 128(sub) 353(all), aP(31, 0)   10.89   13.73   16.30  88.63  79.79  74.58 pr:   2310.74, r:    2310.74
UM TTTSOLUTION  4:  66 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  5:  67 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  6:  68 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  7:  69 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTTSOLUTION  1:  70 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  71 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  72 128(sub) 353(all), aP(31, 0)   10.89   13.73   16.30  88.63  79.79  74.58 pr:   2310.74, r:    2310.74
UM TTTSOLUTION  4:  73 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  5:  74 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  6:  75 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  7:  76 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  77 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  78 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  79 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  80 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  81 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  82 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  83 144(sub) 327(all), aP(44, 0)    6.53   10.55   34.85  94.82  94.72 104.56 pr:   2302.84, r:    2302.84
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
UM TTTSOLUTION  1:  84 150(sub) 362(all), mI(41, 2)    6.57    7.41   18.94  90.17  93.90  89.44 pr:    460.12, r:     920.24
UM TTTSOLUTION  2:  85 145(sub) 369(all), mI(39, 2)   13.06    7.42   19.69  89.64 105.76  89.84 pr:    918.07, r:    1836.14
UM TTTSOLUTION  3:  86 143(sub) 347(all), aP(44, 0)    9.92   10.85   17.33  93.86  97.70  90.97 pr:   1844.78, r:    1844.78
UM TTTSOLUTION  4:  87 168(sub) 340(all), aP(44, 0)   10.90   13.10   20.98  97.27  92.21 110.84 pr:   2765.87, r:    2765.87
UM TTTSOLUTION  5:  88 140(sub) 338(all), aP(31, 0)   10.86   16.21   18.79  81.13  86.00  80.65 pr:   3219.36, r:    3219.36
UM TTTSOLUTION  6:  89 159(sub) 334(all), mC(27, 2)   20.47    7.40   19.68  90.17 112.46  89.53 pr:   1378.34, r:    2756.68
UM TTTSOLUTION  7:  90 144(sub) 327(all), aP(44, 0)    6.53   10.55   34.85  94.82  94.72 104.56 pr:   2302.84, r:    2302.84
Peak table: 500(sub) 1000(all)
Best cell:   150 indexed, Niggli mI(41, 2):     6.57     7.41    18.94    90.17    93.90    89.44 prim:    460.12, red:     920.24
Make subset: 0.00021
Make T-vectors: 0.08153
Make unit cell: 0.31208
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
       0.001224   -0.002283    0.001251   (  0.000002    0.000003    0.000001 )
      -0.001268    0.002052    0.002067   (  0.000001    0.000002    0.000001 )
      -0.003553   -0.001957   -0.001106   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(4)   7.460(6) 10.541(7)       
      111.27(7)  104.67(6)  90.11(6)  
      V = 462.2(5) 
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
       0.001219   -0.002267    0.001244   (  0.000002    0.000003    0.000002 )
      -0.001279    0.002069    0.002061   (  0.000001    0.000002    0.000001 )
      -0.003566   -0.001939   -0.001122   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(4)   7.460(6) 10.541(7)       
      111.27(7)  104.67(6)  90.11(6)  
      V = 462.2(5) 
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
       0.001218   -0.002266    0.001243   (  0.000002    0.000003    0.000002 )
      -0.001279    0.002070    0.002061   (  0.000001    0.000002    0.000001 )
      -0.003567   -0.001937   -0.001123   (  0.000002    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(4)   7.464(6) 10.544(7)       
      111.30(7)  104.69(5)  90.10(6)  
      V = 462.4(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 373 obs out of 1000 (total:1000,skipped:0) (37.30%)
   UB - matrix:
       0.001219   -0.002267    0.001244   (  0.000002    0.000003    0.000002 )
      -0.001279    0.002069    0.002061   (  0.000001    0.000002    0.000001 )
      -0.003566   -0.001939   -0.001122   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(4)   7.460(6) 10.541(7)       
      111.27(7)  104.67(6)  90.11(6)  
      V = 462.2(5) 
   No constraint
   UB - matrix:
      -0.000596    0.002888    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001375   -0.000561   (  0.000002    0.000003    0.000001 )
   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:
      -0.000596    0.002888    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001375   -0.000561   (  0.000002    0.000003    0.000001 )
   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 365 obs out of 1000 (total:1000,skipped:0) (36.50%)
    unit cell:
       6.556(4)  7.464(6) 18.944(11)       
      89.40(5)  93.64(5)  90.08(5)   
      V = 925(1) 
    unit cell:
       6.559(3)  7.439(10) 18.996(10)       
      90.0      93.52(4)   90.0       
      V = 925(1) 
um TTT end at 0.640144 seconds
UB fit with 365 obs out of 1000 (total:1000,skipped:0) (36.50%)
   UB - matrix:
      -0.000597    0.002889    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001373   -0.000561   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(4)  7.463(6) 18.944(11)       
      89.42(5)  93.63(5)  90.05(5)   
      V = 925(1) 
   No constraint
   UB - matrix:
      -0.000597    0.002889    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001373   -0.000561   (  0.000002    0.000003    0.000001 )
   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:
      -0.000597    0.002889    0.000622   (  0.000002    0.000003    0.000001 )
       0.002309   -0.001039    0.001030   (  0.000001    0.000002    0.000001 )
       0.003005    0.001373   -0.000561   (  0.000002    0.000003    0.000001 )
   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 365 obs out of 1000 (total:1000,skipped:0) (36.50%)
    unit cell:
       6.556(4)  7.463(6) 18.944(11)       
      89.42(5)  93.63(5)  90.05(5)   
      V = 925(1) 
    unit cell:
       6.559(3)  7.437(11) 18.995(10)       
      90.0      93.52(4)   90.0       
      V = 925(1) 
OTKP changes: 358 1 1 1 
Cycle   1 - Res:     0.067273, da=0.064248, sx=0.001369, sy=0.003236, h=0.009505, k=0.016240, l=0.005601, LM=0.000000
Cycle   2 - Res:     0.046061, da=0.044779, sx=0.000684, sy=0.001447, h=0.003867, k=0.009178, l=0.003840, LM=0.000000
Cycle   3 - Res:     0.046047, da=0.044764, sx=0.000686, sy=0.001447, h=0.003865, k=0.009178, l=0.003839, LM=0.000000
Cycle   4 - Res:     0.046047, da=0.044764, sx=0.000686, sy=0.001447, h=0.003865, k=0.009178, l=0.003838, LM=0.000000
Cycle   5 - Res:     0.046047, da=0.044764, sx=0.000686, sy=0.001447, h=0.003865, k=0.009178, l=0.003838, LM=0.000000
Model change (all parameters):
Omega Offset        0.000000      0.000000               0               0  0
Kappa Offset        0.000000      0.000000               0               0  0
Phi Offset          0.000000      0.000000               0               0  0
Alpha Value        50.000000     50.000000               0               0  0
Beta Value          0.000000      0.000000               0               0  0
Theta Offset        0.000000      0.000000               0               0  0
Det. D. Scale     647.000000    647.000000               0               0  0
Det. Offset X     387.500000    387.855955        0.355955     0.000129761  1
Det. Offset Y     192.500000    193.052559        0.552559     0.000130089  1
Det. Rot. X         3.900000      3.045423       -0.854577     0.000193786  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X    -138.980048   -138.633718         0.34633     0.000240926  1
Cryst. Rot. Y      51.557848     52.345387        0.787539     0.000206735  1
Cryst. Rot. Z    -104.483284   -104.674189       -0.190906     0.000176169  1
Rec. latt. a*       0.152850      0.153022     0.000171817      2.8504e-07  1
Rec. latt. b*       0.134006      0.133705    -0.000301302       4.872e-07  1
Rec. latt. c*       0.052897      0.052825    -7.26068e-05     1.18933e-07  1
Rec. latt. al*     90.573214     90.560243      -0.0129713     0.000242156  1
Rec. latt. be*     86.369006     86.223872       -0.145134     0.000165874  1
Rec. latt. ga*     89.987503     89.792069       -0.195434     0.000231906  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.000594    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) 
   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) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.86, y0: 193.05, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\bup\exp_7303_Thu-Sep-19-14-57-26-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
887 peak differences on 414 frames put into peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.86, y0: 193.05, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\bup\exp_7303_Thu-Sep-19-14-57-34-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:14678.0, Ph:10855.0, V:4952.0;  
MEMORY INFO: Process info - Handles: 1064, Memory: PF:289.3,peak PF: 412.2, WS: 257.7, peak WS: 380.9
MEMORY INFO: RED G:5.2,H:0.5 (#1001),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\csdsearches_Rigaku\*.*)
DC HKLREDUCTIONLIST INFO: List cleared
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 14:57:40 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Data reduction with user settings (from the wizard)
   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 )
    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) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_edgeskip.txt)
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)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 14:57:40 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   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 )
    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) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 2728 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_431.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.rpb
79 of 593 peaks identified as outliers and rejected
514 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
514 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
514 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.91- 2.46  |        51    |    0.036 ( 0.006)   |    0.035 ( 0.006)   |    1.259 ( 0.290)   |
  2.43- 1.97  |        51    |    0.037 ( 0.007)   |    0.037 ( 0.009)   |    1.058 ( 0.336)   |
  1.96- 1.70  |        51    |    0.036 ( 0.008)   |    0.035 ( 0.005)   |    0.920 ( 0.251)   |
  1.68- 1.48  |        51    |    0.035 ( 0.005)   |    0.037 ( 0.006)   |    0.809 ( 0.250)   |
  1.48- 1.30  |        51    |    0.037 ( 0.008)   |    0.038 ( 0.009)   |    0.813 ( 0.282)   |
  1.30- 1.15  |        51    |    0.037 ( 0.005)   |    0.036 ( 0.007)   |    0.819 ( 0.258)   |
  1.15- 1.05  |        51    |    0.036 ( 0.009)   |    0.036 ( 0.007)   |    0.792 ( 0.282)   |
  1.05- 0.97  |        51    |    0.039 ( 0.012)   |    0.038 ( 0.013)   |    0.667 ( 0.284)   |
  0.97- 0.89  |        51    |    0.041 ( 0.013)   |    0.041 ( 0.019)   |    0.757 ( 0.359)   |
  0.89- 0.80  |        55    |    0.042 ( 0.015)   |    0.040 ( 0.013)   |    0.810 ( 0.415)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.91- 0.80  |       514    |    0.038 ( 0.010)   |    0.037 ( 0.010)   |    0.870 ( 0.346)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
UB fit with 499 obs out of 514 (total:514,skipped:0) (97.08%)
   UB - matrix:
      -0.000595    0.002883    0.000622   (  0.000000    0.000001    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001363   -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 )
    unit cell:
       6.5498(14)  7.4749(15) 18.962(4)        
      89.467(18)  93.757(18)  90.211(18) 
      V = 926.3(3) 
OTKP changes: 500 1 1 1 
OTKP changes: 500 1 1 1 
OTKP changes: 500 1 1 1 
   No constraint
   UB - matrix:
      -0.000580    0.002812    0.000607   (  0.000000    0.000001    0.000000 )
       0.002212   -0.001026    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001328   -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    0.002812    0.000607   (  0.000000    0.000001    0.000000 )
       0.002212   -0.001026    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001328   -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 )
UB fit with 500 obs out of 514 (total:514,skipped:0) (97.28%)
    unit cell:
       6.7183(15)  7.6656(15) 19.448(4)        
      89.487(18)  93.751(18)  90.207(18) 
      V = 999.4(3) 
    unit cell:
       6.7387(15)  7.627(4) 19.480(5)       
      90.0        93.52(2)  90.0      
      V = 999.4(7) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.664)
HKL list info: 2923 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 500 obs out of 514 (total:514,skipped:0) (97.28%)
    unit cell:
       6.7183(15)  7.6656(15) 19.448(4)        
      89.487(18)  93.751(18)  90.207(18) 
      V = 999.4(3) 
    unit cell:
       6.7387(15)  7.627(4) 19.480(5)       
      90.0        93.52(2)  90.0      
      V = 999.4(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 500 obs out of 514 (total:514,skipped:0) (97.28%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.rpb
89 of 609 peaks identified as outliers and rejected
520 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
520 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
520 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.09- 2.48  |        52    |    0.035 ( 0.006)   |    0.034 ( 0.005)   |    1.225 ( 0.288)   |
  2.46- 2.00  |        52    |    0.036 ( 0.005)   |    0.036 ( 0.009)   |    1.016 ( 0.330)   |
  2.00- 1.73  |        52    |    0.035 ( 0.009)   |    0.035 ( 0.008)   |    0.946 ( 0.236)   |
  1.72- 1.50  |        52    |    0.034 ( 0.004)   |    0.036 ( 0.007)   |    0.807 ( 0.268)   |
  1.50- 1.32  |        52    |    0.037 ( 0.005)   |    0.036 ( 0.007)   |    0.795 ( 0.289)   |
  1.32- 1.17  |        52    |    0.035 ( 0.006)   |    0.036 ( 0.007)   |    0.842 ( 0.240)   |
  1.16- 1.06  |        52    |    0.035 ( 0.008)   |    0.034 ( 0.007)   |    0.798 ( 0.291)   |
  1.06- 0.97  |        52    |    0.039 ( 0.011)   |    0.038 ( 0.013)   |    0.621 ( 0.273)   |
  0.97- 0.91  |        52    |    0.039 ( 0.013)   |    0.038 ( 0.017)   |    0.747 ( 0.365)   |
  0.91- 0.80  |        52    |    0.042 ( 0.015)   |    0.041 ( 0.015)   |    0.751 ( 0.387)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.09- 0.80  |       520    |    0.037 ( 0.009)   |    0.036 ( 0.010)   |    0.855 ( 0.341)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        52    |    0.035 ( 0.006)   |    0.034 ( 0.005)   |    1.223 ( 0.286)   |
  0.6- 0.7  |        52    |    0.036 ( 0.005)   |    0.036 ( 0.009)   |    1.030 ( 0.324)   |
  0.7- 0.8  |        52    |    0.035 ( 0.009)   |    0.035 ( 0.008)   |    0.932 ( 0.243)   |
  0.8- 1.0  |        52    |    0.034 ( 0.004)   |    0.036 ( 0.007)   |    0.802 ( 0.269)   |
  1.0- 1.1  |        52    |    0.037 ( 0.005)   |    0.036 ( 0.007)   |    0.808 ( 0.294)   |
  1.1- 1.2  |        52    |    0.035 ( 0.005)   |    0.035 ( 0.007)   |    0.842 ( 0.240)   |
  1.2- 1.4  |        52    |    0.035 ( 0.008)   |    0.034 ( 0.007)   |    0.791 ( 0.286)   |
  1.4- 1.5  |        52    |    0.039 ( 0.011)   |    0.038 ( 0.013)   |    0.648 ( 0.324)   |
  1.5- 1.6  |        52    |    0.038 ( 0.014)   |    0.039 ( 0.017)   |    0.707 ( 0.340)   |
  1.6- 1.8  |        52    |    0.042 ( 0.014)   |    0.040 ( 0.015)   |    0.764 ( 0.377)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       520    |    0.037 ( 0.009)   |    0.036 ( 0.010)   |    0.855 ( 0.341)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1219 b=0.87
 e2 dimension: a=0.0895 b=0.90
 e3 dimension: a=-0.4180 b=1.45

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       169 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     12516 lp-corr:        46
Maximum peak integral for reflections I/sig<=  10000 - raw:     13965 lp-corr:        67
PROFFITPEAK - Finished at Thu Sep 19 14:57:50 2024
PROFFITMAIN - Started at Thu Sep 19 14:57:50 2024
OTKP changes: 502 1 1 1 
OTKP changes: 502 1 1 1 
   No constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002212   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    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   (  0.000000    0.000001    0.000000 )
       0.002212   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    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 )
UB fit with 502 obs out of 520 (total:520,skipped:0) (96.54%)
    unit cell:
       6.7178(15)  7.6677(15) 19.450(4)        
      89.453(17)  93.757(18)  90.214(18) 
      V = 999.6(3) 
    unit cell:
       6.7394(15)  7.628(4) 19.483(5)       
      90.0        93.52(2)  90.0      
      V = 999.6(7) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 3014 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 502 obs out of 520 (total:520,skipped:0) (96.54%)
    unit cell:
       6.7178(15)  7.6677(15) 19.450(4)        
      89.453(17)  93.757(18)  90.214(18) 
      V = 999.6(3) 
    unit cell:
       6.7394(15)  7.628(4) 19.483(5)       
      90.0        93.52(2)  90.0      
      V = 999.6(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 502 obs out of 520 (total:520,skipped:0) (96.54%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003744    0.000010    0.000085   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003274   -0.000012   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.001290   (  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:
       0.003744    0.000010    0.000085   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003274   -0.000012   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.001290   (  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 )
UB fit with 502 obs out of 520 (total:520,skipped:0) (96.54%)
    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) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_431.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 44 reflections under beam stop or inside a detector rejection region
 53 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003744    0.000010    0.000085   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003274   -0.000012   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.001290   (  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:
       0.003744    0.000010    0.000085   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003274   -0.000012   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.001290   (  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 )
UB fit with 502 obs out of 520 (total:520,skipped:0) (96.54%)
    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) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Discarded reflections:
 44 reflections under beam stop or inside a detector rejection region
 53 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.rrpprof
2645 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 14:57:54 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
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)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
23 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)      491     978    1341    1571    1736    2133    2388    2548    2608    2620    2620
Percent     18.7    37.3    51.2    60.0    66.3    81.4    91.1    97.3    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-      3202           262          9714.28          28.84     100.00
      3191-      1177           262          1863.61          10.04     100.00
      1174-       669           262           884.25           6.07     100.00
       668-       387           262           519.82           4.02      82.82
       386-       223           262           295.89           2.51      15.65
       223-       120           262           164.62           1.54       1.53
       120-        52           262            85.87           0.91       0.00
        52-        18           262            30.54           0.38       0.00
        18-       -42           262           -20.45          -0.32       0.00
       -42-      -250           262           -82.48          -1.04       0.00
------------------------------------------------------------------------------------
     68412-      -250          2620          1345.59           5.29      40.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262          6256.92          21.28       82.06
      1.73-      1.38           262          1581.11           7.21       63.36
      1.38-      1.21           262          1817.46           6.20       51.91
      1.21-      1.10           262          1520.02           5.56       47.33
      1.10-      1.02           262           845.12           3.95       41.60
      1.02-      0.96           262           389.85           2.39       30.92
      0.96-      0.91           262           325.03           2.07       29.39
      0.91-      0.87           262           319.56           1.92       24.05
      0.87-      0.83           262           187.32           1.19       14.50
      0.83-      0.80           262           213.58           1.17       14.89
------------------------------------------------------------------------------------
      9.72-      0.80          2620          1345.59           5.29       40.00
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat
Started at Thu Sep 19 14:57:54 2024
Sorting 2620 observations
196 unique observations with >     7.00 F2/sig(F2)
2620 observations in 1 runs
Run #  start #  end #  total #
    1       2     477     476
Total number of frames 476
Maximum number of 196 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2620 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
549 observations >     7.00 F2/sig(F2)
549 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 549 removed 50 = 499, unique = 196)
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)
 
499 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
196 unique data precomputed (should be 196)
196 unique data with 499 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 499 removed 0 = 499, unique = 196)
196 unique data precomputed (should be 196)
196 unique data with 499 observations
RMS deviation of equivalent data = 0.14008
Rint = 0.09566
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09566,  wR=   0.15347
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09178,  wR=   0.14331,  Acormin=0.744,  Acormax=0.957, Acor_av=0.802
 F test:    Probability=0.716, F=     1.068
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09060,  wR=   0.13537,  Acormin=0.690,  Acormax=1.062, Acor_av=0.814
 F test:    Probability=0.760, F=     1.085
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09071,  wR=   0.13783,  Acormin=0.676,  Acormax=1.136, Acor_av=0.813
 F test:    Probability=0.693, F=     1.061
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09079,  wR=   0.12949,  Acormin=0.660,  Acormax=1.086, Acor_av=0.824
 F test:    Probability=0.655, F=     1.048
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08682,  wR=   0.12570,  Acormin=0.512,  Acormax=1.163, Acor_av=0.837
 F test:    Probability=0.828, F=     1.118
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007

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:    0.21610
There are 152 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 156 pars with 12246 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14008
Using Levenberg-Marquardt:    0.00010
New wR=   0.12144
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09097
Rint for all data:        0.21610 with corrections    0.21118
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12144
Using Levenberg-Marquardt:    0.00001
New wR=   0.18227
Using Levenberg-Marquardt:    0.00010
New wR=   0.13159
Using Levenberg-Marquardt:    0.00100
New wR=   0.12118
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09483
Rint for all data:        0.21610 with corrections    0.21330
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12118
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12033
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09289
Rint for all data:        0.21610 with corrections    0.21261
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12033
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12053
Using Levenberg-Marquardt:    0.10000
New wR=   0.12048
Using Levenberg-Marquardt:    1.00000
New wR=   0.12037
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09297
Rint for all data:        0.21610 with corrections    0.21270
Final wR=   0.12037
Final frame scales: Min=  1.0000 Max=  1.3728
Final absorption correction factors: Amin=  0.6039 Amax=  1.1495
PROFFIT INFO: Inet (after scale3 abspack): min=-319.5760 max=84302.4062
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5696 max=795.7534

******************************************************************************
*                 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
2620 reflections read from tmp file
126 reflections are rejected (91 as outliers, 35 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    524    106    282

Initial Chi^2=   3.31662
Cycle 1, Chi^2=   0.94423
Current error model SIG(F2)^2 =   3.66*(I_RAW + I_BACK)+(0.12802*<F2>)^2
Cycle 2, Chi^2=   1.00129
Current error model SIG(F2)^2 =   3.62*(I_RAW + I_BACK)+(0.10251*<F2>)^2
Cycle 3, Chi^2=   1.00147
Current error model SIG(F2)^2 =   3.70*(I_RAW + I_BACK)+(0.09233*<F2>)^2
Cycle 4, Chi^2=   1.00081
Current error model SIG(F2)^2 =   3.74*(I_RAW + I_BACK)+(0.08755*<F2>)^2
Cycle 5, Chi^2=   1.00042
Current error model SIG(F2)^2 =   3.76*(I_RAW + I_BACK)+(0.08524*<F2>)^2
Cycle 6, Chi^2=   1.00021
Current error model SIG(F2)^2 =   3.77*(I_RAW + I_BACK)+(0.08411*<F2>)^2
Cycle 7, Chi^2=   1.00011
Current error model SIG(F2)^2 =   3.78*(I_RAW + I_BACK)+(0.08355*<F2>)^2
Cycle 8, Chi^2=   1.00005
Current error model SIG(F2)^2 =   3.78*(I_RAW + I_BACK)+(0.08327*<F2>)^2
Final Chi^2=   1.00005
Final error model SIG(F2)^2 =   3.78*(I_RAW + I_BACK)+(0.08327*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     84302-      3096           262          9428.34           9.01     100.00
      3096-      1145           262          1820.06           4.58      93.89
      1143-       653           262           863.26           3.06      38.93
       650-       386           262           507.69           1.98       5.34
       384-       222           262           294.68           1.33       1.15
       221-       121           262           162.06           0.81       0.38
       121-        51           262            84.43           0.47       0.00
        51-        17           262            30.60           0.19       0.00
        17-       -42           262           -20.86          -0.12       0.00
       -42-      -320           262           -85.91          -0.38       0.00
------------------------------------------------------------------------------------
     84302-      -320          2620          1308.44           2.09      23.97
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262          6326.36           6.11       71.37
      1.73-      1.38           262          1513.37           3.24       41.98
      1.38-      1.21           262          1636.81           2.69       33.59
      1.21-      1.10           262          1418.51           2.47       33.59
      1.10-      1.02           262           811.80           1.90       23.28
      1.02-      0.96           262           367.46           1.20       10.69
      0.96-      0.91           262           304.54           1.06        7.25
      0.91-      0.87           262           316.31           0.99       10.31
      0.87-      0.83           262           182.69           0.64        3.44
      0.83-      0.80           262           206.50           0.64        4.20
------------------------------------------------------------------------------------
      9.72-      0.80          2620          1308.44           2.09       23.97
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262          6326.36           6.11       71.37
      9.72-      1.38           524          3919.86           4.68       56.68
      9.72-      1.21           786          3158.84           4.01       48.98
      9.72-      1.10          1048          2723.76           3.63       45.13
      9.72-      1.02          1310          2341.37           3.28       40.76
      9.72-      0.96          1572          2012.38           2.93       35.75
      9.72-      0.91          1834          1768.41           2.67       31.68
      9.72-      0.87          2096          1586.89           2.46       29.01
      9.72-      0.83          2358          1430.87           2.26       26.17
      9.72-      0.80          2620          1308.44           2.09       23.97
------------------------------------------------------------------------------------
      9.72-      0.80          2620          1308.44           2.09       23.97
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:84302.406,used system gain:1.0)!

Without outlier rejection...
Rint      0.214; Rsigma      0.241:  data 2620  -> merged 949
With outlier rejection (microED)...
Rint      0.169; Rsigma      0.240:  data 2578  -> merged 949
Rejected total: 42, method 'ADD' 19, method 'SUB' 23

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): 0.801397, 9.723179


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

   range              data     theory  redun    '%'       total
  19.45 -    1.78       97      111     2.53    87.39      245
   1.77 -    1.39       98      111     2.67    88.29      262
   1.39 -    1.21       96      111     2.72    86.49      261
   1.21 -    1.09       98      111     2.70    88.29      265
   1.09 -    1.01       99      111     2.73    89.19      270
   1.01 -    0.95       98      111     2.81    88.29      275
   0.95 -    0.90       96      111     2.78    86.49      267
   0.90 -    0.86       93      111     2.88    83.78      268
   0.86 -    0.83       92      111     2.53    82.88      233
   0.83 -    0.80       83      112     2.82    74.11      234
 ---------------------------------------------------------------
  19.45 -    0.80      950     1111     2.72    85.51     2580
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 14:57:55 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 

    2578 Reflections read from file exp_7303.hkl

    1243 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =    8.98


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


N (total) =           0    616    611    619      0    923    829    824   1243


N (int>3sigma) =      0    320    383    335      0    519    477    473    713


Mean intensity =    0.0   23.4   27.8   19.3    0.0   23.5   24.8   25.7   24.6


Mean int/sigma =    0.0    8.4   10.1    8.0    0.0    8.8    9.3    9.4    9.0

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) = 0.123 [   780] 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) = 0.106 [   596] 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    616    611    619      0    923    829    824   1243


N (int>3sigma) =      0    320    383    335      0    519    477    473    713


Mean intensity =    0.0   23.4   27.8   19.3    0.0   23.5   24.8   25.7   24.6


Mean int/sigma =    0.0    8.4   10.1    8.0    0.0    8.8    9.3    9.4    9.0


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.207 [expected .968 centrosym and .736 non-centrosym]

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


 N        66    77    17
 N I>3s   42     1    15
 <I>    42.4   0.4 112.9
 <I/s>  13.3   0.3  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    0.154      331        6.718 7.668 19.450  89.45 93.76 90.22
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.154      331        20.989 7.668 6.718  90.22 112.38 89.43
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.154      331        19.450 7.668 20.989  89.43 161.37 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.122      742        6.718 7.668 19.450  89.45 93.76 90.22
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.122      742        20.989 7.668 6.718  90.22 112.38 89.43
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.123      780        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: 2620,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 475
Resolution range: ( 9.704 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\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  
-----------------------------------------------------------------------------------------------------------------
     80904-     2657      281      265       103       2.6        9251.41       8.85    0.075    0.059    0.090
      2657-     1053      266      248        94       2.6        1652.50       4.26    0.262    0.193    0.320
      1053-      606      281      278        94       3.0         777.73       2.70    0.358    0.243    0.414
       606-      383      265      260        94       2.8         456.48       1.72    0.472    0.345    0.599
       383-      236      267      267        94       2.8         298.16       1.20    0.624    0.436    0.780
       236-      154      254      254        94       2.7         194.92       0.86    0.660    0.496    0.908
       154-       88      244      244        94       2.6         120.16       0.57    0.650    0.524    0.973
        88-       41      274      274        94       2.9          63.28       0.32    0.817    0.592    1.401
        41-        0      252      252        94       2.7          20.64       0.13    0.957    0.739    3.679
         0-     -320      236      236        94       2.5         -36.33      -0.15    0.734    0.589    0.000
-----------------------------------------------------------------------------------------------------------------
     80904-     -320     2620     2578       949       2.7        1306.72       2.08    0.169    0.126    0.197
 

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- 1.77      248      243       96                2.5        6549.34      6.22     0.066    0.051    0.076    0.994
  1.77- 1.39      266      260       97                2.7        1668.91      3.38     0.146    0.112    0.192    0.968
  1.39- 1.21      267      259       95                2.7        1582.55      2.63     0.190    0.141    0.220    0.977
  1.21- 1.09      268      261       97                2.7        1458.35      2.48     0.208    0.156    0.248    0.962
  1.09- 1.01      275      268       98                2.7         781.34      1.84     0.260    0.189    0.328    0.934
  1.01- 0.95      274      271       97                2.8         352.32      1.18     0.437    0.299    0.533    0.851
  0.95- 0.91      263      262       95                2.8         308.46      1.07     0.454    0.322    0.572    0.741
  0.91- 0.87      271      269       93                2.9         290.39      0.91     0.515    0.361    0.683    0.702
  0.87- 0.83      233      232       90                2.6         193.75      0.67     0.662    0.525    0.993    0.340
  0.83- 0.80      255      253       91                2.8         174.16      0.58     0.649    0.500    1.037    0.122
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2620     2578      949                2.7        1306.72      2.08     0.169    0.126    0.197    0.988
 

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- 1.77      243      110       96    87.3        2.5        6549.34     10.32     0.066    0.051    0.076    0.994
  1.77- 1.39      260      110       97    88.2        2.7        1668.91      5.69     0.146    0.112    0.192    0.968
  1.39- 1.21      259      110       95    86.4        2.7        1582.55      4.53     0.190    0.141    0.220    0.977
  1.21- 1.09      261      110       97    88.2        2.7        1458.35      4.21     0.208    0.156    0.248    0.962
  1.09- 1.01      268      110       98    89.1        2.7         781.34      3.20     0.260    0.189    0.328    0.934
  1.01- 0.95      271      110       97    88.2        2.8         352.32      2.07     0.437    0.299    0.533    0.851
  0.95- 0.91      262      110       95    86.4        2.8         308.46      1.95     0.454    0.322    0.572    0.741
  0.91- 0.87      269      110       93    84.5        2.9         290.39      1.70     0.515    0.361    0.683    0.702
  0.87- 0.83      232      110       90    81.8        2.6         193.75      1.23     0.662    0.525    0.993    0.340
  0.83- 0.80      253      117       91    77.8        2.8         174.16      1.12     0.649    0.500    1.037    0.122
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2578     1107      949    85.7        2.7        1306.72      3.57     0.169    0.126    0.197    0.988
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)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
***************************************************************************************

Run 1 Omega scan: (-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)
23 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)      982    1956    2682    3142    3472    4266    4776    5096    5216    5240    5240
Percent     18.7    37.3    51.2    60.0    66.3    81.4    91.1    97.3    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-      3202           262          9714.28          28.84     100.00
      3191-      1177           262          1863.61          10.04     100.00
      1174-       669           262           884.25           6.07     100.00
       668-       387           262           519.82           4.02      82.82
       386-       223           262           295.89           2.51      15.65
       223-       120           262           164.62           1.54       1.53
       120-        52           262            85.87           0.91       0.00
        52-        18           262            30.54           0.38       0.00
        18-       -42           262           -20.45          -0.32       0.00
       -42-      -250           262           -82.48          -1.04       0.00
------------------------------------------------------------------------------------
     68412-      -250          2620          1345.59           5.29      40.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262          6256.92          21.28       82.06
      1.73-      1.38           262          1581.11           7.21       63.36
      1.38-      1.21           262          1817.46           6.20       51.91
      1.21-      1.10           262          1520.02           5.56       47.33
      1.10-      1.02           262           845.12           3.95       41.60
      1.02-      0.96           262           389.85           2.39       30.92
      0.96-      0.91           262           325.03           2.07       29.39
      0.91-      0.87           262           319.56           1.92       24.05
      0.87-      0.83           262           187.32           1.19       14.50
      0.83-      0.80           262           213.58           1.17       14.89
------------------------------------------------------------------------------------
      9.72-      0.80          2620          1345.59           5.29       40.00
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat
Started at Thu Sep 19 14:57:55 2024
Sorting 2620 observations
196 unique observations with >     7.00 F2/sig(F2)
2620 observations in 1 runs
Run #  start #  end #  total #
    1       2     477     476
Total number of frames 476
Maximum number of 196 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2620 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
549 observations >     7.00 F2/sig(F2)
549 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 549 removed 50 = 499, unique = 196)
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)
 
499 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
196 unique data precomputed (should be 196)
196 unique data with 499 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 499 removed 0 = 499, unique = 196)
196 unique data precomputed (should be 196)
196 unique data with 499 observations
RMS deviation of equivalent data = 0.14008
Rint = 0.09566
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09566,  wR=   0.15347
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09178,  wR=   0.14331,  Acormin=0.744,  Acormax=0.957, Acor_av=0.802
 F test:    Probability=0.716, F=     1.068
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09060,  wR=   0.13537,  Acormin=0.690,  Acormax=1.062, Acor_av=0.814
 F test:    Probability=0.760, F=     1.085
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09071,  wR=   0.13783,  Acormin=0.676,  Acormax=1.136, Acor_av=0.813
 F test:    Probability=0.693, F=     1.061
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09079,  wR=   0.12949,  Acormin=0.660,  Acormax=1.086, Acor_av=0.824
 F test:    Probability=0.655, F=     1.048
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08682,  wR=   0.12570,  Acormin=0.512,  Acormax=1.163, Acor_av=0.837
 F test:    Probability=0.828, F=     1.118
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007

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:    0.21610
There are 152 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 156 pars with 12246 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14008
Using Levenberg-Marquardt:    0.00010
New wR=   0.12144
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09097
Rint for all data:        0.21610 with corrections    0.21118
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12144
Using Levenberg-Marquardt:    0.00001
New wR=   0.18227
Using Levenberg-Marquardt:    0.00010
New wR=   0.13159
Using Levenberg-Marquardt:    0.00100
New wR=   0.12118
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09483
Rint for all data:        0.21610 with corrections    0.21330
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12118
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12033
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09289
Rint for all data:        0.21610 with corrections    0.21261
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12033
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12053
Using Levenberg-Marquardt:    0.10000
New wR=   0.12048
Using Levenberg-Marquardt:    1.00000
New wR=   0.12037
There are 8 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09566 with corrections    0.09297
Rint for all data:        0.21610 with corrections    0.21270
Final wR=   0.12037
Final frame scales: Min=  1.0000 Max=  1.3728
Final absorption correction factors: Amin=  0.6039 Amax=  1.1495
PROFFIT INFO: Inet (after scale3 abspack): min=-319.5760 max=84302.4062
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5696 max=795.7534

******************************************************************************
*                 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
2620 reflections read from tmp file
126 reflections are rejected (91 as outliers, 35 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    524    106    282

Initial Chi^2=   3.31662
Cycle 1, Chi^2=   0.94423
Current error model SIG(F2)^2 =   3.66*(I_RAW + I_BACK)+(0.12802*<F2>)^2
Cycle 2, Chi^2=   1.00129
Current error model SIG(F2)^2 =   3.62*(I_RAW + I_BACK)+(0.10251*<F2>)^2
Cycle 3, Chi^2=   1.00147
Current error model SIG(F2)^2 =   3.70*(I_RAW + I_BACK)+(0.09233*<F2>)^2
Cycle 4, Chi^2=   1.00081
Current error model SIG(F2)^2 =   3.74*(I_RAW + I_BACK)+(0.08755*<F2>)^2
Cycle 5, Chi^2=   1.00042
Current error model SIG(F2)^2 =   3.76*(I_RAW + I_BACK)+(0.08524*<F2>)^2
Cycle 6, Chi^2=   1.00021
Current error model SIG(F2)^2 =   3.77*(I_RAW + I_BACK)+(0.08411*<F2>)^2
Cycle 7, Chi^2=   1.00011
Current error model SIG(F2)^2 =   3.78*(I_RAW + I_BACK)+(0.08355*<F2>)^2
Cycle 8, Chi^2=   1.00005
Current error model SIG(F2)^2 =   3.78*(I_RAW + I_BACK)+(0.08327*<F2>)^2
Final Chi^2=   1.00005
Final error model SIG(F2)^2 =   3.78*(I_RAW + I_BACK)+(0.08327*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     84302-      3096           262          9428.34           9.01     100.00
      3096-      1145           262          1820.06           4.58      93.89
      1143-       653           262           863.26           3.06      38.93
       650-       386           262           507.69           1.98       5.34
       384-       222           262           294.68           1.33       1.15
       221-       121           262           162.06           0.81       0.38
       121-        51           262            84.43           0.47       0.00
        51-        17           262            30.60           0.19       0.00
        17-       -42           262           -20.86          -0.12       0.00
       -42-      -320           262           -85.91          -0.38       0.00
------------------------------------------------------------------------------------
     84302-      -320          2620          1308.44           2.09      23.97
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262          6326.36           6.11       71.37
      1.73-      1.38           262          1513.37           3.24       41.98
      1.38-      1.21           262          1636.81           2.69       33.59
      1.21-      1.10           262          1418.51           2.47       33.59
      1.10-      1.02           262           811.80           1.90       23.28
      1.02-      0.96           262           367.46           1.20       10.69
      0.96-      0.91           262           304.54           1.06        7.25
      0.91-      0.87           262           316.31           0.99       10.31
      0.87-      0.83           262           182.69           0.64        3.44
      0.83-      0.80           262           206.50           0.64        4.20
------------------------------------------------------------------------------------
      9.72-      0.80          2620          1308.44           2.09       23.97
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262          6326.36           6.11       71.37
      9.72-      1.38           524          3919.86           4.68       56.68
      9.72-      1.21           786          3158.84           4.01       48.98
      9.72-      1.10          1048          2723.76           3.63       45.13
      9.72-      1.02          1310          2341.37           3.28       40.76
      9.72-      0.96          1572          2012.38           2.93       35.75
      9.72-      0.91          1834          1768.41           2.67       31.68
      9.72-      0.87          2096          1586.89           2.46       29.01
      9.72-      0.83          2358          1430.87           2.26       26.17
      9.72-      0.80          2620          1308.44           2.09       23.97
------------------------------------------------------------------------------------
      9.72-      0.80          2620          1308.44           2.09       23.97
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:84302.406,used system gain:1.0)!

Without outlier rejection...
Rint      0.214; Rsigma      0.241:  data 2620  -> merged 949
With outlier rejection (microED)...
Rint      0.169; Rsigma      0.240:  data 2578  -> merged 949
Rejected total: 42, method 'ADD' 19, method 'SUB' 23

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): 0.801397, 9.723179


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

   range              data     theory  redun    '%'       total
  19.45 -    1.78       97      111     2.53    87.39      245
   1.77 -    1.39       98      111     2.67    88.29      262
   1.39 -    1.21       96      111     2.72    86.49      261
   1.21 -    1.09       98      111     2.70    88.29      265
   1.09 -    1.01       99      111     2.73    89.19      270
   1.01 -    0.95       98      111     2.81    88.29      275
   0.95 -    0.90       96      111     2.78    86.49      267
   0.90 -    0.86       93      111     2.88    83.78      268
   0.86 -    0.83       92      111     2.53    82.88      233
   0.83 -    0.80       83      112     2.82    74.11      234
 ---------------------------------------------------------------
  19.45 -    0.80      950     1111     2.72    85.51     2580
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 14:57:55 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 

    2578 Reflections read from file exp_7303.hkl

    1243 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =    8.98


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


N (total) =           0    616    611    619      0    923    829    824   1243


N (int>3sigma) =      0    320    383    335      0    519    477    473    713


Mean intensity =    0.0   23.4   27.8   19.3    0.0   23.5   24.8   25.7   24.6


Mean int/sigma =    0.0    8.4   10.1    8.0    0.0    8.8    9.3    9.4    9.0

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) = 0.123 [   780] 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) = 0.106 [   596] 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    616    611    619      0    923    829    824   1243


N (int>3sigma) =      0    320    383    335      0    519    477    473    713


Mean intensity =    0.0   23.4   27.8   19.3    0.0   23.5   24.8   25.7   24.6


Mean int/sigma =    0.0    8.4   10.1    8.0    0.0    8.8    9.3    9.4    9.0


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.207 [expected .968 centrosym and .736 non-centrosym]

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


 N        66    77    17
 N I>3s   42     1    15
 <I>    42.4   0.4 112.9
 <I/s>  13.3   0.3  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    0.154      331        6.718 7.668 19.450  89.45 93.76 90.22
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.154      331        20.989 7.668 6.718  90.22 112.38 89.43
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.154      331        19.450 7.668 20.989  89.43 161.37 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.122      742        6.718 7.668 19.450  89.45 93.76 90.22
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.122      742        20.989 7.668 6.718  90.22 112.38 89.43
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.123      780        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: 2620,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 475
Resolution range: ( 9.704 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\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  
-----------------------------------------------------------------------------------------------------------------
     80904-     2657      281      265       103       2.6        9251.41       8.85    0.075    0.059    0.090
      2657-     1053      266      248        94       2.6        1652.50       4.26    0.262    0.193    0.320
      1053-      606      281      278        94       3.0         777.73       2.70    0.358    0.243    0.414
       606-      383      265      260        94       2.8         456.48       1.72    0.472    0.345    0.599
       383-      236      267      267        94       2.8         298.16       1.20    0.624    0.436    0.780
       236-      154      254      254        94       2.7         194.92       0.86    0.660    0.496    0.908
       154-       88      244      244        94       2.6         120.16       0.57    0.650    0.524    0.973
        88-       41      274      274        94       2.9          63.28       0.32    0.817    0.592    1.401
        41-        0      252      252        94       2.7          20.64       0.13    0.957    0.739    3.679
         0-     -320      236      236        94       2.5         -36.33      -0.15    0.734    0.589    0.000
-----------------------------------------------------------------------------------------------------------------
     80904-     -320     2620     2578       949       2.7        1306.72       2.08    0.169    0.126    0.197
 

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- 1.77      248      243       96                2.5        6549.34      6.22     0.066    0.051    0.076    0.994
  1.77- 1.39      266      260       97                2.7        1668.91      3.38     0.146    0.112    0.192    0.968
  1.39- 1.21      267      259       95                2.7        1582.55      2.63     0.190    0.141    0.220    0.977
  1.21- 1.09      268      261       97                2.7        1458.35      2.48     0.208    0.156    0.248    0.962
  1.09- 1.01      275      268       98                2.7         781.34      1.84     0.260    0.189    0.328    0.934
  1.01- 0.95      274      271       97                2.8         352.32      1.18     0.437    0.299    0.533    0.851
  0.95- 0.91      263      262       95                2.8         308.46      1.07     0.454    0.322    0.572    0.741
  0.91- 0.87      271      269       93                2.9         290.39      0.91     0.515    0.361    0.683    0.702
  0.87- 0.83      233      232       90                2.6         193.75      0.67     0.662    0.525    0.993    0.340
  0.83- 0.80      255      253       91                2.8         174.16      0.58     0.649    0.500    1.037    0.122
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2620     2578      949                2.7        1306.72      2.08     0.169    0.126    0.197    0.988
 

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- 1.77      243      110       96    87.3        2.5        6549.34     10.32     0.066    0.051    0.076    0.994
  1.77- 1.39      260      110       97    88.2        2.7        1668.91      5.69     0.146    0.112    0.192    0.968
  1.39- 1.21      259      110       95    86.4        2.7        1582.55      4.53     0.190    0.141    0.220    0.977
  1.21- 1.09      261      110       97    88.2        2.7        1458.35      4.21     0.208    0.156    0.248    0.962
  1.09- 1.01      268      110       98    89.1        2.7         781.34      3.20     0.260    0.189    0.328    0.934
  1.01- 0.95      271      110       97    88.2        2.8         352.32      2.07     0.437    0.299    0.533    0.851
  0.95- 0.91      262      110       95    86.4        2.8         308.46      1.95     0.454    0.322    0.572    0.741
  0.91- 0.87      269      110       93    84.5        2.9         290.39      1.70     0.515    0.361    0.683    0.702
  0.87- 0.83      232      110       90    81.8        2.6         193.75      1.23     0.662    0.525    0.993    0.340
  0.83- 0.80      253      117       91    77.8        2.8         174.16      1.12     0.649    0.500    1.037    0.122
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2578     1107      949    85.7        2.7        1306.72      3.57     0.169    0.126    0.197    0.988
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2578 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: 5353 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: 4465 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"
Data reduction ended at Thu Sep 19 14:57:56 2024
XX PMD2
Merging .rrpprof files...
Adding file exp_7303.rrpprof - 2645 reflections
2645 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\tmpmergecompl.rrpprof: 2645 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8002
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -24, lmax: 24
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4090 in range of which 1109 unique 
XX FINDMISSINGHKL INFO: From 2645 read reflections 2645 in range created 950 unique 
XX FINDMISSINGHKL INFO: From 1109 theoretical reflections 159 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.86
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7303.rrpprof - 2645 reflections
Adding file exp_7301.rrpprof - 2473 reflections
5118 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\tmpmergecompl.rrpprof: 5118 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8002
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -24, lmax: 24
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4090 in range of which 1109 unique 
XX FINDMISSINGHKL INFO: From 5118 read reflections 5118 in range created 1019 unique 
XX FINDMISSINGHKL INFO: From 1109 theoretical reflections 90 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.92
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7303.rrpprof - 2645 reflections
Adding file exp_7301.rrpprof - 2473 reflections
Adding file exp_7302.rrpprof - 2489 reflections
7607 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\tmpmergecompl.rrpprof: 7607 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8002
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -24, lmax: 24
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4090 in range of which 1109 unique 
XX FINDMISSINGHKL INFO: From 7607 read reflections 7607 in range created 1090 unique 
XX FINDMISSINGHKL INFO: From 1109 theoretical reflections 19 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.98
PROFFITMERGECOMPLETNESS FINISHED
PROFFITMERGE: Number of files to merge: 3.
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7301\exp_7301.rrpprof
Adding file D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7302\exp_7302.rrpprof
7607 reflections saved to the file exp_7303_7301_7302.rrpprof
DIR INFO: creating D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\merged_exp_7303_7301_7302\ 
? No *.dat files in the directory D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_*.dat!
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_7301_7302.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Machine error default setting:   0.0000
Outlier rejection type: unknown - programming error
Rejection parameter default setting (X-ray): KKM   0.5000 Blessing   6.0000
Resolution limits (Ang):  1000.0000-    0.8370
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Automatic use of scale3 abspack active!
SCALE3 ABSPACK PARS: Laue:2; Friedel:1;
cycles:5; Levenberg-Marq.:0.00000; Sig-cutoff:7.00000
scale restraint esd:0.20000; detector xy correction restraint esd:0.20000; frames in group:4
Detector xy correction grid 4x4, image size 775x385
Is frame scaling 1; Is detector xy correction 0;
Spherical harmonics order: even:4; odd:0
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_7301_7302_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.errmod)
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
Run 2 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 3 Omega scan: (-63.000 - 61.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
40 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-939.0000 max=131239.0000
PROFFIT INFO: signal sum lp corr: min=-1.1236 max=117.1623
PROFFIT INFO: background sum: min=2.0000 max=13506.0000
PROFFIT INFO: background sum sig2: min=36.0000 max=16442.0000
PROFFIT INFO: num of signal pixels: min=45 max=1090
PROFFIT INFO: Inet: min=-846.4268 max=117162.2734
PROFFIT INFO: sig(Inet): min=9.4796 max=1308.7463
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=349.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1349    2655    3665    4283    4683    5620    6245    6687    6867    6906    6916
Percent     19.5    38.4    53.0    61.9    67.7    81.3    90.3    96.7    99.3    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         7607    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         7607    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    117162-      4448           691         14564.30          33.54     100.00
      4447-      1690           691          2722.18          10.53     100.00
      1689-       938           691          1256.78           5.74      94.07
       938-       587           691           744.90           3.73      54.99
       586-       356           691           464.03           2.47      27.21
       355-       196           691           271.28           1.58       4.05
       196-        87           691           138.90           1.02       0.58
        87-        16           691            44.96           0.38       0.00
        16-       -78           691           -34.47          -0.36       0.00
       -78-      -846           697          -233.96          -1.07       0.00
------------------------------------------------------------------------------------
    117162-      -846          6916          1991.96           5.75      38.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.82           691          9936.47          25.20       79.74
      1.82-      1.45           691          2470.11           7.79       58.03
      1.45-      1.26           691          2013.76           6.09       49.35
      1.26-      1.14           691          1898.58           4.77       39.07
      1.14-      1.07           691          1307.06           4.13       39.94
      1.07-      1.00           691           724.07           2.73       30.54
      1.00-      0.95           691           492.92           2.08       25.18
      0.95-      0.91           691           401.52           1.76       22.29
      0.91-      0.87           691           434.02           1.83       22.29
      0.87-      0.84           697           256.13           1.16       14.35
------------------------------------------------------------------------------------
      9.72-      0.84          6916          1991.96           5.75       38.06
 
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_7301_7302_absscale.dat
Started at Thu Sep 19 15:03:57 2024
Sorting 6916 observations
189 unique observations with >     7.00 F2/sig(F2)
6916 observations in 3 runs
Run #  start #  end #  total #
    1       2     477     476
    2       1     477     953
    3       5     490    1439
Total number of frames 1439
Maximum number of 189 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
6916 observations in 3 runs
Run #  start #  end #  total #
    1       0      59      60
    2       0      59     120
    3       0      61     182
Total number of frames 182
1460 observations >     7.00 F2/sig(F2)
1460 observations in 3 runs
Run #  start #  end #  total #
    1       0      59      60
    2       0      57     118
    3       1      60     178
Total number of frames 178
Removing 'redundancy=1' reflections
Average redundancy: 4.8 (Out of 1460 removed 96 = 1364, unique = 282)
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)
 
1364 observations in 3 runs
Run #  start #  end #  total #
    1       0      59      60
    2       0      57     118
    3       1      60     178
Total number of frames 178
282 unique data precomputed (should be 282)
282 unique data with 1364 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.8 (Out of 1364 removed 0 = 1364, unique = 282)
282 unique data precomputed (should be 282)
282 unique data with 1364 observations
RMS deviation of equivalent data = 0.30344
Rint = 0.28671
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.28250,  wR=   0.34061
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.21246,  wR=   0.32472,  Acormin=0.217,  Acormax=0.800, Acor_av=0.500
 F test:    Probability=1.000, F=     1.760
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.21109,  wR=   0.32190,  Acormin=0.210,  Acormax=0.823, Acor_av=0.503
 F test:    Probability=1.000, F=     1.778
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.15390,  wR=   0.23583,  Acormin=0.150,  Acormax=0.377, Acor_av=0.270
 F test:    Probability=1.000, F=     3.326
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.15526,  wR=   0.23472,  Acormin=0.152,  Acormax=0.405, Acor_av=0.274
 F test:    Probability=1.000, F=     3.259
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.15491,  wR=   0.22585,  Acormin=0.150,  Acormax=0.425, Acor_av=0.283
 F test:    Probability=1.000, F=     3.252
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14182,  wR=   0.22450,  Acormin=0.136,  Acormax=0.468, Acor_av=0.293
 F test:    Probability=1.000, F=     3.869
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14270,  wR=   0.22453,  Acormin=0.122,  Acormax=0.456, Acor_av=0.295
 F test:    Probability=1.000, F=     3.810
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14122,  wR=   0.20938,  Acormin=0.100,  Acormax=0.513, Acor_av=0.308
 F test:    Probability=1.000, F=     3.864
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.13650,  wR=   0.19258,  Acormin=0.089,  Acormax=0.634, Acor_av=0.328
 F test:    Probability=1.000, F=     4.093
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.13816,  wR=   0.21613,  Acormin=0.130,  Acormax=0.811, Acor_av=0.318
 F test:    Probability=1.000, F=     4.011
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.13883,  wR=   0.21501,  Acormin=0.131,  Acormax=0.842, Acor_av=0.322
 F test:    Probability=1.000, F=     3.961
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.13821,  wR=   0.20079,  Acormin=0.151,  Acormax=0.876, Acor_av=0.335
 F test:    Probability=1.000, F=     3.969
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.13359,  wR=   0.19111,  Acormin=0.089,  Acormax=0.855, Acor_av=0.350
 F test:    Probability=1.000, F=     4.203
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12945,  wR=   0.18864,  Acormin=0.116,  Acormax=0.890, Acor_av=0.360
 F test:    Probability=1.000, F=     4.409

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:    0.42156
There are 178 active scales (one needs to be fixed)
Refinement control: frame scale #54 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 182 pars with 16653 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.30344
Using Levenberg-Marquardt:    0.00010
New wR=   0.17452
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28671 with corrections    0.14359
Rint for all data:        0.42156 with corrections    0.30775
2 observations identified as outliers and rejected
Cycle 2
wR=   0.16657
Using Levenberg-Marquardt:    0.00001
New wR=   0.15582
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28292 with corrections    0.13344
Rint for all data:        0.42156 with corrections    0.30242
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15582
Using Levenberg-Marquardt:    0.00000
New wR=   0.15267
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28292 with corrections    0.13034
Rint for all data:        0.42156 with corrections    0.30099
1 observations identified as outliers and rejected
Cycle 4
wR=   0.14671
Using Levenberg-Marquardt:    0.00000
New wR=   0.14593
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28204 with corrections    0.12843
Rint for all data:        0.42156 with corrections    0.30073
0 observations identified as outliers and rejected
Cycle 5
wR=   0.14593
Using Levenberg-Marquardt:    0.00000
New wR=   0.14564
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28204 with corrections    0.12820
Rint for all data:        0.42156 with corrections    0.30073
0 observations identified as outliers and rejected
Final wR=   0.14564
Final frame scales: Min=  0.7742 Max=  1.6012
Final absorption correction factors: Amin=  0.5218 Amax=  1.4425
PROFFIT INFO: Inet (after scale3 abspack): min=-917.9352 max=80258.2734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=5.0948 max=1027.9246

******************************************************************************
*                 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_7301_7302.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/3 frame:2/491
6916 reflections read from tmp file
371 reflections are rejected (361 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     74     31    128     45    150     77    185     72    187

Initial Chi^2=   2.67878
Cycle 1, Chi^2=   0.96394
Current error model SIG(F2)^2 =   2.70*(I_RAW + I_BACK)+(0.16052*<F2>)^2
Cycle 2, Chi^2=   0.99922
Current error model SIG(F2)^2 =   2.62*(I_RAW + I_BACK)+(0.15424*<F2>)^2
Cycle 3, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.63*(I_RAW + I_BACK)+(0.15261*<F2>)^2
Cycle 4, Chi^2=   1.00016
Current error model SIG(F2)^2 =   2.63*(I_RAW + I_BACK)+(0.15183*<F2>)^2
Cycle 5, Chi^2=   1.00009
Current error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.15145*<F2>)^2
Final Chi^2=   1.00009
Final error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.15145*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     80258-      4118           691         13077.68           8.24      99.86
      4117-      1572           691          2514.48           5.08      87.26
      1572-       910           691          1199.71           3.18      53.69
       909-       571           691           729.36           2.19      20.84
       571-       341           691           447.34           1.51       3.91
       340-       186           691           257.85           1.00       0.58
       186-        82           691           133.72           0.62       0.14
        82-        14           691            43.38           0.23       0.00
        14-       -76           691           -34.43          -0.17       0.00
       -76-      -918           697          -244.43          -0.54       0.00
------------------------------------------------------------------------------------
     80258-      -918          6916          1810.68           2.13      26.60
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.82           691          9125.23           5.13       72.94
      1.82-      1.45           691          2220.05           3.47       43.85
      1.45-      1.26           691          1850.51           2.80       34.88
      1.26-      1.14           691          1636.75           2.18       27.93
      1.14-      1.07           691          1181.88           2.17       26.48
      1.07-      1.00           691           689.05           1.51       18.09
      1.00-      0.95           691           440.99           1.20       12.74
      0.95-      0.91           691           353.18           1.04       12.30
      0.91-      0.87           691           391.26           1.08       12.30
      0.87-      0.84           697           231.62           0.73        4.73
------------------------------------------------------------------------------------
      9.72-      0.84          6916          1810.68           2.13       26.60
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.82           691          9125.23           5.13       72.94
      9.72-      1.45          1382          5672.64           4.30       58.39
      9.72-      1.26          2073          4398.60           3.80       50.55
      9.72-      1.14          2764          3708.14           3.40       44.90
      9.72-      1.07          3455          3202.88           3.15       41.22
      9.72-      1.00          4146          2783.91           2.88       37.36
      9.72-      0.95          4837          2449.21           2.64       33.84
      9.72-      0.91          5528          2187.20           2.44       31.15
      9.72-      0.87          6219          1987.66           2.29       29.06
      9.72-      0.84          6916          1810.68           2.13       26.60
------------------------------------------------------------------------------------
      9.72-      0.84          6916          1810.68           2.13       26.60
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:80258.273,used system gain:1.0)!

Without outlier rejection...
Rint      0.301; Rsigma      0.275:  data 6916  -> merged 959
With outlier rejection (microED)...
Rint      0.231; Rsigma      0.276:  data 6685  -> merged 959
Rejected total: 231, method 'ADD' 163, method 'SUB' 68

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
  18.85 -    1.88       96       96     6.21   100.00      596
   1.88 -    1.47       96       96     6.82   100.00      655
   1.47 -    1.27       95       96     6.96    98.96      661
   1.26 -    1.15       96       96     7.04   100.00      676
   1.15 -    1.07       95       96     7.31    98.96      694
   1.07 -    1.00       96       96     7.12   100.00      684
   1.00 -    0.95       96       96     7.07   100.00      679
   0.95 -    0.91       96       96     7.34   100.00      705
   0.91 -    0.87       96       96     7.16   100.00      687
   0.87 -    0.84       98       98     6.63   100.00      650
 ---------------------------------------------------------------
  18.85 -    0.84      960      962     6.97    99.79     6687
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 15:03:58 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 

    6685 Reflections read from file exp_7303_7301_7302.hkl

    3431 Reflections used for space-group determination (up to diffraction limit of 1.05A); mean (I/sigma) =    9.38


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


N (total) =           0   1716   1685   1725      0   2563   2282   2258   3431


N (int>3sigma) =      0    802    946    860      0   1304   1171   1182   1780


Mean intensity =    0.0   32.5   38.5   29.2    0.0   33.4   33.4   35.6   34.9


Mean int/sigma =    0.0    8.7   10.4    8.6    0.0    9.2    8.9    9.6    9.4

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) = 0.335 [  2930] 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) = 0.301 [  2547] 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   1716   1685   1725      0   2563   2282   2258   3431


N (int>3sigma) =      0    802    946    860      0   1304   1171   1182   1780


Mean intensity =    0.0   32.5   38.5   29.2    0.0   33.4   33.4   35.6   34.9


Mean int/sigma =    0.0    8.7   10.4    8.6    0.0    9.2    8.9    9.6    9.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.148 [expected .968 centrosym and .736 non-centrosym]

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


 N       195   167    74
 N I>3s  111     7    54
 <I>    60.9   0.9 145.2
 <I/s>  15.1   0.4  31.0


  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    0.330     2354        6.718 7.668 19.450  89.45 93.76 90.22
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.330     2354        20.989 7.668 6.718  90.22 112.38 89.43
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.331     2433        19.450 7.668 20.989  89.43 161.37 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.333     2807        6.718 7.668 19.450  89.45 93.76 90.22
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.333     2807        20.989 7.668 6.718  90.22 112.38 89.43
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.335     2930        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_7301_7302 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_7301_7302.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.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: 6916,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 1432
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  
-----------------------------------------------------------------------------------------------------------------
     73907-     3697      717      660       104       6.3       13369.22       8.02    0.120    0.051    0.129
      3697-     1441      698      621        95       6.5        2254.65       4.30    0.292    0.119    0.306
      1441-      890      706      669        95       7.0        1018.98       2.70    0.431    0.169    0.461
       890-      545      734      719        95       7.6         652.05       1.97    0.538    0.203    0.577
       545-      343      694      683        95       7.2         421.99       1.36    0.644    0.251    0.734
       343-      232      729      718        95       7.6         264.37       0.88    0.772    0.299    1.016
       232-      152      709      700        95       7.4         179.10       0.61    0.864    0.337    1.294
       152-       78      730      728        95       7.7         108.99       0.41    0.927    0.350    1.858
        78-       15      650      646        95       6.8          48.39       0.24    0.979    0.392    3.652
        15-     -437      549      541        95       5.7         -47.39      -0.02    0.948    0.436    0.000
-----------------------------------------------------------------------------------------------------------------
     73907-     -437     6916     6685       959       7.0        1804.44       2.04    0.231    0.094    0.243
 

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      639      600       96                6.2        9923.54      5.20     0.126    0.053    0.139    0.985
  1.87- 1.47      687      656       96                6.8        2566.35      3.66     0.217    0.087    0.232    0.974
  1.47- 1.26      697      660       95                6.9        1927.92      2.82     0.240    0.095    0.227    0.985
  1.26- 1.15      713      682       96                7.1        1526.37      1.98     0.271    0.109    0.247    0.992
  1.15- 1.07      710      688       95                7.2        1185.68      2.09     0.317    0.126    0.328    0.975
  1.07- 1.00      709      682       96                7.1         607.57      1.33     0.438    0.179    0.486    0.950
  1.00- 0.95      690      680       96                7.1         418.37      1.15     0.567    0.226    0.658    0.886
  0.95- 0.91      717      704       96                7.3         324.52      0.95     0.610    0.239    0.757    0.839
  0.91- 0.87      703      691       96                7.2         342.50      0.98     0.637    0.250    0.814    0.841
  0.87- 0.84      651      642       97                6.6         205.50      0.65     0.737    0.320    1.106    0.556
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     6916     6685      959                7.0        1804.44      2.04     0.231    0.094    0.243    0.987
 

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      600       96       96   100.0        6.2        9923.54     14.03     0.126    0.053    0.139    0.985
  1.87- 1.47      656       96       96   100.0        6.8        2566.35      9.64     0.217    0.087    0.232    0.974
  1.47- 1.26      660       96       95    99.0        6.9        1927.92      7.47     0.240    0.095    0.227    0.985
  1.26- 1.15      682       96       96   100.0        7.1        1526.37      4.98     0.271    0.109    0.247    0.992
  1.15- 1.07      688       96       95    99.0        7.2        1185.68      5.21     0.317    0.126    0.328    0.975
  1.07- 1.00      682       96       96   100.0        7.1         607.57      3.23     0.438    0.179    0.486    0.950
  1.00- 0.95      680       96       96   100.0        7.1         418.37      2.76     0.567    0.226    0.658    0.886
  0.95- 0.91      704       96       96   100.0        7.3         324.52      2.37     0.610    0.239    0.757    0.839
  0.91- 0.87      691       96       96   100.0        7.2         342.50      2.39     0.637    0.250    0.814    0.841
  0.87- 0.84      642       97       97   100.0        6.6         205.50      1.52     0.737    0.320    1.106    0.556
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     6685      961      959    99.8        7.0        1804.44      5.24     0.231    0.094    0.243    0.987
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)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
Absorption coefficient used on last cycle (mm-1): 0.00102
Absorption coefficient updated to (mm-1): 0.01430
***************************************************************************************

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)
Run 2 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 3 Omega scan: (-63.000 - 61.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
40 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-939.0000 max=131239.0000
PROFFIT INFO: signal sum lp corr: min=-1.1236 max=117.1623
PROFFIT INFO: background sum: min=2.0000 max=13506.0000
PROFFIT INFO: background sum sig2: min=36.0000 max=16442.0000
PROFFIT INFO: num of signal pixels: min=45 max=1090
PROFFIT INFO: Inet: min=-846.4268 max=117162.2734
PROFFIT INFO: sig(Inet): min=9.4796 max=1308.7463
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=349.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2698    5310    7330    8566    9366   11240   12490   13374   13734   13812   13832
Percent     19.5    38.4    53.0    61.9    67.7    81.3    90.3    96.7    99.3    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         7607    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         7607    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    117162-      4448           691         14564.30          33.54     100.00
      4447-      1690           691          2722.18          10.53     100.00
      1689-       938           691          1256.78           5.74      94.07
       938-       587           691           744.90           3.73      54.99
       586-       356           691           464.03           2.47      27.21
       355-       196           691           271.28           1.58       4.05
       196-        87           691           138.90           1.02       0.58
        87-        16           691            44.96           0.38       0.00
        16-       -78           691           -34.47          -0.36       0.00
       -78-      -846           697          -233.96          -1.07       0.00
------------------------------------------------------------------------------------
    117162-      -846          6916          1991.96           5.75      38.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.82           691          9936.47          25.20       79.74
      1.82-      1.45           691          2470.11           7.79       58.03
      1.45-      1.26           691          2013.76           6.09       49.35
      1.26-      1.14           691          1898.58           4.77       39.07
      1.14-      1.07           691          1307.06           4.13       39.94
      1.07-      1.00           691           724.07           2.73       30.54
      1.00-      0.95           691           492.92           2.08       25.18
      0.95-      0.91           691           401.52           1.76       22.29
      0.91-      0.87           691           434.02           1.83       22.29
      0.87-      0.84           697           256.13           1.16       14.35
------------------------------------------------------------------------------------
      9.72-      0.84          6916          1991.96           5.75       38.06
 
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_7301_7302_absscale.dat
Started at Thu Sep 19 15:04:04 2024
Sorting 6916 observations
189 unique observations with >     7.00 F2/sig(F2)
6916 observations in 3 runs
Run #  start #  end #  total #
    1       2     477     476
    2       1     477     953
    3       5     490    1439
Total number of frames 1439
Maximum number of 189 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
6916 observations in 3 runs
Run #  start #  end #  total #
    1       0      59      60
    2       0      59     120
    3       0      61     182
Total number of frames 182
1460 observations >     7.00 F2/sig(F2)
1460 observations in 3 runs
Run #  start #  end #  total #
    1       0      59      60
    2       0      57     118
    3       1      60     178
Total number of frames 178
Removing 'redundancy=1' reflections
Average redundancy: 4.8 (Out of 1460 removed 96 = 1364, unique = 282)
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)
 
1364 observations in 3 runs
Run #  start #  end #  total #
    1       0      59      60
    2       0      57     118
    3       1      60     178
Total number of frames 178
282 unique data precomputed (should be 282)
282 unique data with 1364 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.8 (Out of 1364 removed 0 = 1364, unique = 282)
282 unique data precomputed (should be 282)
282 unique data with 1364 observations
RMS deviation of equivalent data = 0.30344
Rint = 0.28671
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.28250,  wR=   0.34061
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.21246,  wR=   0.32472,  Acormin=0.217,  Acormax=0.800, Acor_av=0.500
 F test:    Probability=1.000, F=     1.760
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.21109,  wR=   0.32190,  Acormin=0.210,  Acormax=0.823, Acor_av=0.503
 F test:    Probability=1.000, F=     1.778
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.15390,  wR=   0.23583,  Acormin=0.150,  Acormax=0.377, Acor_av=0.270
 F test:    Probability=1.000, F=     3.326
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.15526,  wR=   0.23472,  Acormin=0.152,  Acormax=0.405, Acor_av=0.274
 F test:    Probability=1.000, F=     3.259
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.15491,  wR=   0.22585,  Acormin=0.150,  Acormax=0.425, Acor_av=0.283
 F test:    Probability=1.000, F=     3.252
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14182,  wR=   0.22450,  Acormin=0.136,  Acormax=0.468, Acor_av=0.293
 F test:    Probability=1.000, F=     3.869
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14270,  wR=   0.22453,  Acormin=0.122,  Acormax=0.456, Acor_av=0.295
 F test:    Probability=1.000, F=     3.810
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14122,  wR=   0.20938,  Acormin=0.100,  Acormax=0.513, Acor_av=0.308
 F test:    Probability=1.000, F=     3.864
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.13650,  wR=   0.19258,  Acormin=0.089,  Acormax=0.634, Acor_av=0.328
 F test:    Probability=1.000, F=     4.093
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.13816,  wR=   0.21613,  Acormin=0.130,  Acormax=0.811, Acor_av=0.318
 F test:    Probability=1.000, F=     4.011
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.13883,  wR=   0.21501,  Acormin=0.131,  Acormax=0.842, Acor_av=0.322
 F test:    Probability=1.000, F=     3.961
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.13821,  wR=   0.20079,  Acormin=0.151,  Acormax=0.876, Acor_av=0.335
 F test:    Probability=1.000, F=     3.969
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.13359,  wR=   0.19111,  Acormin=0.089,  Acormax=0.855, Acor_av=0.350
 F test:    Probability=1.000, F=     4.203
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12945,  wR=   0.18864,  Acormin=0.116,  Acormax=0.890, Acor_av=0.360
 F test:    Probability=1.000, F=     4.409

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:    0.42156
There are 178 active scales (one needs to be fixed)
Refinement control: frame scale #54 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 182 pars with 16653 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.30344
Using Levenberg-Marquardt:    0.00010
New wR=   0.17452
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28671 with corrections    0.14359
Rint for all data:        0.42156 with corrections    0.30775
2 observations identified as outliers and rejected
Cycle 2
wR=   0.16657
Using Levenberg-Marquardt:    0.00001
New wR=   0.15582
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28292 with corrections    0.13344
Rint for all data:        0.42156 with corrections    0.30242
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15582
Using Levenberg-Marquardt:    0.00000
New wR=   0.15267
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28292 with corrections    0.13034
Rint for all data:        0.42156 with corrections    0.30099
1 observations identified as outliers and rejected
Cycle 4
wR=   0.14671
Using Levenberg-Marquardt:    0.00000
New wR=   0.14593
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28204 with corrections    0.12843
Rint for all data:        0.42156 with corrections    0.30073
0 observations identified as outliers and rejected
Cycle 5
wR=   0.14593
Using Levenberg-Marquardt:    0.00000
New wR=   0.14564
There are 3 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.28204 with corrections    0.12820
Rint for all data:        0.42156 with corrections    0.30073
0 observations identified as outliers and rejected
Final wR=   0.14564
Final frame scales: Min=  0.7742 Max=  1.6012
Final absorption correction factors: Amin=  0.5218 Amax=  1.4425
PROFFIT INFO: Inet (after scale3 abspack): min=-917.9352 max=80258.2734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=5.0948 max=1027.9246

******************************************************************************
*                 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_7301_7302.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/3 frame:2/491
6916 reflections read from tmp file
371 reflections are rejected (361 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     74     31    128     45    150     77    185     72    187

Initial Chi^2=   2.67878
Cycle 1, Chi^2=   0.96394
Current error model SIG(F2)^2 =   2.70*(I_RAW + I_BACK)+(0.16052*<F2>)^2
Cycle 2, Chi^2=   0.99922
Current error model SIG(F2)^2 =   2.62*(I_RAW + I_BACK)+(0.15424*<F2>)^2
Cycle 3, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.63*(I_RAW + I_BACK)+(0.15261*<F2>)^2
Cycle 4, Chi^2=   1.00016
Current error model SIG(F2)^2 =   2.63*(I_RAW + I_BACK)+(0.15183*<F2>)^2
Cycle 5, Chi^2=   1.00009
Current error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.15145*<F2>)^2
Final Chi^2=   1.00009
Final error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.15145*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     80258-      4118           691         13077.68           8.24      99.86
      4117-      1572           691          2514.48           5.08      87.26
      1572-       910           691          1199.71           3.18      53.69
       909-       571           691           729.36           2.19      20.84
       571-       341           691           447.34           1.51       3.91
       340-       186           691           257.85           1.00       0.58
       186-        82           691           133.72           0.62       0.14
        82-        14           691            43.38           0.23       0.00
        14-       -76           691           -34.43          -0.17       0.00
       -76-      -918           697          -244.43          -0.54       0.00
------------------------------------------------------------------------------------
     80258-      -918          6916          1810.68           2.13      26.60
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.82           691          9125.23           5.13       72.94
      1.82-      1.45           691          2220.05           3.47       43.85
      1.45-      1.26           691          1850.51           2.80       34.88
      1.26-      1.14           691          1636.75           2.18       27.93
      1.14-      1.07           691          1181.88           2.17       26.48
      1.07-      1.00           691           689.05           1.51       18.09
      1.00-      0.95           691           440.99           1.20       12.74
      0.95-      0.91           691           353.18           1.04       12.30
      0.91-      0.87           691           391.26           1.08       12.30
      0.87-      0.84           697           231.62           0.73        4.73
------------------------------------------------------------------------------------
      9.72-      0.84          6916          1810.68           2.13       26.60
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.82           691          9125.23           5.13       72.94
      9.72-      1.45          1382          5672.64           4.30       58.39
      9.72-      1.26          2073          4398.60           3.80       50.55
      9.72-      1.14          2764          3708.14           3.40       44.90
      9.72-      1.07          3455          3202.88           3.15       41.22
      9.72-      1.00          4146          2783.91           2.88       37.36
      9.72-      0.95          4837          2449.21           2.64       33.84
      9.72-      0.91          5528          2187.20           2.44       31.15
      9.72-      0.87          6219          1987.66           2.29       29.06
      9.72-      0.84          6916          1810.68           2.13       26.60
------------------------------------------------------------------------------------
      9.72-      0.84          6916          1810.68           2.13       26.60
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:80258.273,used system gain:1.0)!

Without outlier rejection...
Rint      0.301; Rsigma      0.275:  data 6916  -> merged 959
With outlier rejection (microED)...
Rint      0.231; Rsigma      0.276:  data 6685  -> merged 959
Rejected total: 231, method 'ADD' 163, method 'SUB' 68

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
  18.85 -    1.88       96       96     6.21   100.00      596
   1.88 -    1.47       96       96     6.82   100.00      655
   1.47 -    1.27       95       96     6.96    98.96      661
   1.26 -    1.15       96       96     7.04   100.00      676
   1.15 -    1.07       95       96     7.31    98.96      694
   1.07 -    1.00       96       96     7.12   100.00      684
   1.00 -    0.95       96       96     7.07   100.00      679
   0.95 -    0.91       96       96     7.34   100.00      705
   0.91 -    0.87       96       96     7.16   100.00      687
   0.87 -    0.84       98       98     6.63   100.00      650
 ---------------------------------------------------------------
  18.85 -    0.84      960      962     6.97    99.79     6687
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 15:03:58 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 

    6685 Reflections read from file exp_7303_7301_7302.hkl

    3431 Reflections used for space-group determination (up to diffraction limit of 1.05A); mean (I/sigma) =    9.38


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


N (total) =           0   1716   1685   1725      0   2563   2282   2258   3431


N (int>3sigma) =      0    802    946    860      0   1304   1171   1182   1780


Mean intensity =    0.0   32.5   38.5   29.2    0.0   33.4   33.4   35.6   34.9


Mean int/sigma =    0.0    8.7   10.4    8.6    0.0    9.2    8.9    9.6    9.4

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) = 0.335 [  2930] 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) = 0.301 [  2547] 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   1716   1685   1725      0   2563   2282   2258   3431


N (int>3sigma) =      0    802    946    860      0   1304   1171   1182   1780


Mean intensity =    0.0   32.5   38.5   29.2    0.0   33.4   33.4   35.6   34.9


Mean int/sigma =    0.0    8.7   10.4    8.6    0.0    9.2    8.9    9.6    9.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.148 [expected .968 centrosym and .736 non-centrosym]

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


 N       195   167    74
 N I>3s  111     7    54
 <I>    60.9   0.9 145.2
 <I/s>  15.1   0.4  31.0


  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    0.330     2354        6.718 7.668 19.450  89.45 93.76 90.22
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.330     2354        20.989 7.668 6.718  90.22 112.38 89.43
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.331     2433        19.450 7.668 20.989  89.43 161.37 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.333     2807        6.718 7.668 19.450  89.45 93.76 90.22
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.333     2807        20.989 7.668 6.718  90.22 112.38 89.43
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.335     2930        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_7301_7302 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_7301_7302.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_7301_7302.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: 6916,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 1432
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  
-----------------------------------------------------------------------------------------------------------------
     73907-     3697      717      660       104       6.3       13369.22       8.02    0.120    0.051    0.129
      3697-     1441      698      621        95       6.5        2254.65       4.30    0.292    0.119    0.306
      1441-      890      706      669        95       7.0        1018.98       2.70    0.431    0.169    0.461
       890-      545      734      719        95       7.6         652.05       1.97    0.538    0.203    0.577
       545-      343      694      683        95       7.2         421.99       1.36    0.644    0.251    0.734
       343-      232      729      718        95       7.6         264.37       0.88    0.772    0.299    1.016
       232-      152      709      700        95       7.4         179.10       0.61    0.864    0.337    1.294
       152-       78      730      728        95       7.7         108.99       0.41    0.927    0.350    1.858
        78-       15      650      646        95       6.8          48.39       0.24    0.979    0.392    3.652
        15-     -437      549      541        95       5.7         -47.39      -0.02    0.948    0.436    0.000
-----------------------------------------------------------------------------------------------------------------
     73907-     -437     6916     6685       959       7.0        1804.44       2.04    0.231    0.094    0.243
 

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      639      600       96                6.2        9923.54      5.20     0.126    0.053    0.139    0.985
  1.87- 1.47      687      656       96                6.8        2566.35      3.66     0.217    0.087    0.232    0.974
  1.47- 1.26      697      660       95                6.9        1927.92      2.82     0.240    0.095    0.227    0.985
  1.26- 1.15      713      682       96                7.1        1526.37      1.98     0.271    0.109    0.247    0.992
  1.15- 1.07      710      688       95                7.2        1185.68      2.09     0.317    0.126    0.328    0.975
  1.07- 1.00      709      682       96                7.1         607.57      1.33     0.438    0.179    0.486    0.950
  1.00- 0.95      690      680       96                7.1         418.37      1.15     0.567    0.226    0.658    0.886
  0.95- 0.91      717      704       96                7.3         324.52      0.95     0.610    0.239    0.757    0.839
  0.91- 0.87      703      691       96                7.2         342.50      0.98     0.637    0.250    0.814    0.841
  0.87- 0.84      651      642       97                6.6         205.50      0.65     0.737    0.320    1.106    0.556
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     6916     6685      959                7.0        1804.44      2.04     0.231    0.094    0.243    0.987
 

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      600       96       96   100.0        6.2        9923.54     14.03     0.126    0.053    0.139    0.985
  1.87- 1.47      656       96       96   100.0        6.8        2566.35      9.64     0.217    0.087    0.232    0.974
  1.47- 1.26      660       96       95    99.0        6.9        1927.92      7.47     0.240    0.095    0.227    0.985
  1.26- 1.15      682       96       96   100.0        7.1        1526.37      4.98     0.271    0.109    0.247    0.992
  1.15- 1.07      688       96       95    99.0        7.2        1185.68      5.21     0.317    0.126    0.328    0.975
  1.07- 1.00      682       96       96   100.0        7.1         607.57      3.23     0.438    0.179    0.486    0.950
  1.00- 0.95      680       96       96   100.0        7.1         418.37      2.76     0.567    0.226    0.658    0.886
  0.95- 0.91      704       96       96   100.0        7.3         324.52      2.37     0.610    0.239    0.757    0.839
  0.91- 0.87      691       96       96   100.0        7.2         342.50      2.39     0.637    0.250    0.814    0.841
  0.87- 0.84      642       97       97   100.0        6.6         205.50      1.52     0.737    0.320    1.106    0.556
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.84     6685      961      959    99.8        7.0        1804.44      5.24     0.231    0.094    0.243    0.987
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_7301_7302_red.sum
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 15:09:27 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_cracker.par written
 
Instrument model: dd: 647.00, x0: 389.68, y0: 143.52, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\bup\exp_7303_Thu-Sep-19-15-09-27-2024.CAP_shape')
