Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.par

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

HYPIX CAMERA INTERFACE
ABS INFO: Face list (0 faces) imported from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.CAP_shape
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
   No constraint
   UB - matrix:
      -0.001474    0.001355    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002210   -0.002531    0.000159   (  0.000001    0.000001    0.000000 )
       0.002763   -0.001290    0.000805   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001474    0.001355    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002210   -0.002531    0.000159   (  0.000001    0.000001    0.000000 )
       0.002763   -0.001290    0.000805   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 453 obs out of 469 (total:469,skipped:0) (96.59%)
    unit cell:
       6.561(2)  7.975(2) 18.863(5)       
      89.75(2)  93.63(2)  90.16(2)  
      V = 985.0(5) 
    unit cell:
       6.5629(12)  7.963(3)  18.881(6)       
      90.0        93.413(18) 90.0      
      V = 985.0(5) 
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 12:40:28 2032)!
PEAK EXTRACT INFO: Started at Thu Sep 19 12:40:31 2024
DELETE INFO: Deleting tmp files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakextract*.*)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.bbm)
PEAK EXTRACT INFO: Run #1 started
PEAK EXTRACT INFO: 64 skipped due to low intensity
PEAK EXTRACT INFO: 20 skipped due to odd profile size
PEAK EXTRACT INFO: 574 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakextract_1"
PEAK EXTRACT INFO: 574 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakextract_1.tabbin file
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakextract_1"
PEAK EXTRACT INFO: 574 peaks in the peak location table
DELETE INFO: Deleting tmp plst files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakextract*.plst)
DELETE INFO: Deleting tmp pmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakextract*.pmap)
DELETE INFO: Deleting tmp bitbgmap files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.bbm)
PEAK EXTRACT INFO: Finished at Thu Sep 19 12:40:47 2024
574 peak locations are merged to 573 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 573 unindexed peaks to the CrysAlis peak table (573 with profile info)

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

UM TTT INFO: random number seed 1726742448!
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:   1 391(sub) 546(all), mI(41, 2)    6.56    7.97   18.83  89.86  93.72  90.25 pr:    491.60, r:     983.19
UM TTTSOLUTION  2:   2 378(sub) 549(all), aP(44, 0)   10.55   15.67   19.69 104.18 104.54 100.56 pr:   2948.76, r:    2948.76
UM TTTSOLUTION  3:   3 398(sub) 548(all), aP(31, 0)   10.56   15.39   15.67  79.34  79.46  88.95 pr:   2458.85, r:    2458.85
UM TTTSOLUTION  4:   4 410(sub) 546(all), mP(35, 1)   13.12    7.97   18.84  89.81  93.71  90.20 pr:   1966.74, r:    1966.74
UM TTTSOLUTION  5:   5 399(sub) 538(all), aP(31, 0)   15.38   15.45   15.67  74.52  79.38  75.15 pr:   3440.56, r:    3440.56
UM TTTSOLUTION  6:   6 412(sub) 528(all), mC(39, 2)   19.55    7.97   13.12  89.80 105.87  89.88 pr:    983.43, r:    1966.87
UM TTTSOLUTION  7:   7 403(sub) 512(all), mI(25, 2)    6.56   23.92   18.84  89.84  93.71  90.23 pr:   1475.20, r:    2950.40
Peak table: 500(sub) 573(all)
Best cell:   391 indexed, Niggli mI(41, 2):     6.56     7.97    18.83    89.86    93.72    90.25 prim:    491.60, red:     983.19
UM TTTSOLUTION  1:   8 391(sub) 546(all), mI(41, 2)    6.56    7.97   18.83  89.86  93.72  90.25 pr:    491.60, r:     983.19
UM TTTSOLUTION  2:   9 378(sub) 549(all), aP(44, 0)   10.55   15.67   19.69 104.18 104.54 100.56 pr:   2948.76, r:    2948.76
UM TTTSOLUTION  3:  10 398(sub) 548(all), aP(31, 0)   10.56   15.39   15.67  79.34  79.46  88.95 pr:   2458.85, r:    2458.85
UM TTTSOLUTION  4:  11 410(sub) 546(all), mP(35, 1)   13.12    7.97   18.84  89.81  93.71  90.20 pr:   1966.74, r:    1966.74
UM TTTSOLUTION  5:  12 399(sub) 538(all), aP(31, 0)   15.38   15.45   15.67  74.52  79.38  75.15 pr:   3440.56, r:    3440.56
UM TTTSOLUTION  6:  13 412(sub) 528(all), mC(39, 2)   19.55    7.97   13.12  89.80 105.87  89.88 pr:    983.43, r:    1966.87
UM TTTSOLUTION  7:  14 403(sub) 512(all), mI(25, 2)    6.56   23.92   18.84  89.84  93.71  90.23 pr:   1475.20, r:    2950.40
Peak table: 500(sub) 573(all)
Best cell:   391 indexed, Niggli mI(41, 2):     6.56     7.97    18.83    89.86    93.72    90.25 prim:    491.60, red:     983.19
UM TTTSOLUTION  1:  15 391(sub) 546(all), mI(41, 2)    6.56    7.97   18.83  89.86  93.72  90.25 pr:    491.60, r:     983.19
UM TTTSOLUTION  2:  16 378(sub) 549(all), aP(44, 0)   10.55   15.67   19.69 104.18 104.54 100.56 pr:   2948.76, r:    2948.76
UM TTTSOLUTION  3:  17 398(sub) 548(all), aP(31, 0)   10.56   15.39   15.67  79.34  79.46  88.95 pr:   2458.85, r:    2458.85
UM TTTSOLUTION  4:  18 410(sub) 546(all), mP(35, 1)   13.12    7.97   18.84  89.81  93.71  90.20 pr:   1966.74, r:    1966.74
UM TTTSOLUTION  5:  19 399(sub) 538(all), aP(31, 0)   15.38   15.45   15.67  74.52  79.38  75.15 pr:   3440.56, r:    3440.56
UM TTTSOLUTION  6:  20 412(sub) 528(all), mC(39, 2)   19.55    7.97   13.12  89.80 105.87  89.88 pr:    983.43, r:    1966.87
UM TTTSOLUTION  7:  21 403(sub) 512(all), mI(25, 2)    6.56   23.92   18.84  89.84  93.71  90.23 pr:   1475.20, r:    2950.40
Peak table: 500(sub) 573(all)
Best cell:   391 indexed, Niggli mI(41, 2):     6.56     7.97    18.83    89.86    93.72    90.25 prim:    491.60, red:     983.19
UM TTTSOLUTION  1:  22 391(sub) 546(all), mI(41, 2)    6.56    7.97   18.83  89.86  93.72  90.25 pr:    491.60, r:     983.19
UM TTTSOLUTION  2:  23 378(sub) 549(all), aP(44, 0)   10.55   15.67   19.69 104.18 104.54 100.56 pr:   2948.76, r:    2948.76
UM TTTSOLUTION  3:  24 398(sub) 548(all), aP(31, 0)   10.56   15.39   15.67  79.34  79.46  88.95 pr:   2458.85, r:    2458.85
UM TTTSOLUTION  4:  25 410(sub) 546(all), mP(35, 1)   13.12    7.97   18.84  89.81  93.71  90.20 pr:   1966.74, r:    1966.74
UM TTTSOLUTION  5:  26 399(sub) 538(all), aP(31, 0)   15.38   15.45   15.67  74.52  79.38  75.15 pr:   3440.56, r:    3440.56
UM TTTSOLUTION  6:  27 412(sub) 528(all), mC(39, 2)   19.55    7.97   13.12  89.80 105.87  89.88 pr:    983.43, r:    1966.87
UM TTTSOLUTION  7:  28 403(sub) 512(all), mI(25, 2)    6.56   23.92   18.84  89.84  93.71  90.23 pr:   1475.20, r:    2950.40
Peak table: 500(sub) 573(all)
Best cell:   391 indexed, Niggli mI(41, 2):     6.56     7.97    18.83    89.86    93.72    90.25 prim:    491.60, red:     983.19
Make subset: 0.00005
Make T-vectors: 0.03044
Make unit cell: 0.09080
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002525    0.002410   -0.002104   (  0.000001    0.000001    0.000000 )
       0.002367   -0.002376   -0.000317   (  0.000001    0.000001    0.000000 )
      -0.001957   -0.000475   -0.001615   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002406   -0.002103   (  0.000001    0.000001    0.000001 )
       0.002368   -0.002372   -0.000318   (  0.000001    0.000001    0.000001 )
      -0.001958   -0.000483   -0.001611   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002406   -0.002103   (  0.000001    0.000001    0.000001 )
       0.002368   -0.002372   -0.000318   (  0.000001    0.000001    0.000001 )
      -0.001958   -0.000483   -0.001611   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002406   -0.002103   (  0.000001    0.000001    0.000001 )
       0.002368   -0.002372   -0.000318   (  0.000001    0.000001    0.000001 )
      -0.001958   -0.000483   -0.001611   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002531    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002531    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 546 obs out of 573 (total:573,skipped:0) (95.29%)
    unit cell:
       6.562(3)  7.977(3) 18.858(7)       
      89.74(3)  93.67(3)  90.17(3)  
      V = 985.2(6) 
    unit cell:
       6.568(2)  7.966(5) 18.864(10)       
      90.0      93.49(3)  90.0       
      V = 985.2(9) 
um TTT end at 0.379591 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742449!
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:   1 410(sub) 546(all), mI(41, 2)    6.56    7.98   18.87  89.67  93.60  90.10 pr:    493.05, r:     986.10
UM TTTSOLUTION  2:   2 395(sub) 548(all), aP(31, 0)   10.34   15.35   20.38  71.31  75.73  81.92 pr:   2962.25, r:    2962.25
UM TTTSOLUTION  3:   3 402(sub) 548(all), aP(31, 0)   10.34   10.92   13.81  75.74  78.56  86.97 pr:   1480.65, r:    1480.65
UM TTTSOLUTION  4:   4 396(sub) 536(all), aP(44, 0)   10.91   13.76   17.26  90.74 101.47 104.14 pr:   2457.84, r:    2457.84
UM TTTSOLUTION  5:   5 360(sub) 536(all), aP(44, 0)   15.32   17.26   20.35  98.68 108.98  98.90 pr:   4908.77, r:    4908.77
UM TTTSOLUTION  6:   6 421(sub) 531(all), mI(39, 2)   13.13    7.98   19.56  89.82 105.91  89.82 pr:    985.09, r:    1970.19
UM TTTSOLUTION  7:   7 377(sub) 431(all), mC(41, 2)   37.65   15.95    6.56  90.23  93.72  89.86 pr:   1965.31, r:    3930.62
Peak table: 500(sub) 573(all)
Best cell:   410 indexed, Niggli mI(41, 2):     6.56     7.98    18.87    89.67    93.60    90.10 prim:    493.05, red:     986.10
UM TTTSOLUTION  1:   8 410(sub) 546(all), mI(41, 2)    6.56    7.98   18.87  89.67  93.60  90.10 pr:    493.05, r:     986.10
UM TTTSOLUTION  2:   9 395(sub) 548(all), aP(31, 0)   10.34   15.35   20.38  71.31  75.73  81.92 pr:   2962.25, r:    2962.25
UM TTTSOLUTION  3:  10 402(sub) 548(all), aP(31, 0)   10.34   10.92   13.81  75.74  78.56  86.97 pr:   1480.65, r:    1480.65
UM TTTSOLUTION  4:  11 396(sub) 536(all), aP(44, 0)   10.91   13.76   17.26  90.74 101.47 104.14 pr:   2457.84, r:    2457.84
UM TTTSOLUTION  5:  12 360(sub) 536(all), aP(44, 0)   15.32   17.26   20.35  98.68 108.98  98.90 pr:   4908.77, r:    4908.77
UM TTTSOLUTION  6:  13 421(sub) 531(all), mI(39, 2)   13.13    7.98   19.56  89.82 105.91  89.82 pr:    985.09, r:    1970.19
UM TTTSOLUTION  7:  14 377(sub) 431(all), mC(41, 2)   37.65   15.95    6.56  90.23  93.72  89.86 pr:   1965.31, r:    3930.62
Peak table: 500(sub) 573(all)
Best cell:   410 indexed, Niggli mI(41, 2):     6.56     7.98    18.87    89.67    93.60    90.10 prim:    493.05, red:     986.10
UM TTTSOLUTION  1:  15 410(sub) 546(all), mI(41, 2)    6.56    7.98   18.87  89.67  93.60  90.10 pr:    493.05, r:     986.10
UM TTTSOLUTION  2:  16 395(sub) 548(all), aP(31, 0)   10.34   15.35   20.38  71.31  75.73  81.92 pr:   2962.25, r:    2962.25
UM TTTSOLUTION  3:  17 402(sub) 548(all), aP(31, 0)   10.34   10.92   13.81  75.74  78.56  86.97 pr:   1480.65, r:    1480.65
UM TTTSOLUTION  4:  18 396(sub) 536(all), aP(44, 0)   10.91   13.76   17.26  90.74 101.47 104.14 pr:   2457.84, r:    2457.84
UM TTTSOLUTION  5:  19 360(sub) 536(all), aP(44, 0)   15.32   17.26   20.35  98.68 108.98  98.90 pr:   4908.77, r:    4908.77
UM TTTSOLUTION  6:  20 421(sub) 531(all), mI(39, 2)   13.13    7.98   19.56  89.82 105.91  89.82 pr:    985.09, r:    1970.19
UM TTTSOLUTION  7:  21 377(sub) 431(all), mC(41, 2)   37.65   15.95    6.56  90.23  93.72  89.86 pr:   1965.31, r:    3930.62
Peak table: 500(sub) 573(all)
Best cell:   410 indexed, Niggli mI(41, 2):     6.56     7.98    18.87    89.67    93.60    90.10 prim:    493.05, red:     986.10
UM TTTSOLUTION  1:  22 410(sub) 546(all), mI(41, 2)    6.56    7.98   18.87  89.67  93.60  90.10 pr:    493.05, r:     986.10
UM TTTSOLUTION  2:  23 395(sub) 548(all), aP(31, 0)   10.34   15.35   20.38  71.31  75.73  81.92 pr:   2962.25, r:    2962.25
UM TTTSOLUTION  3:  24 402(sub) 548(all), aP(31, 0)   10.34   10.92   13.81  75.74  78.56  86.97 pr:   1480.65, r:    1480.65
UM TTTSOLUTION  4:  25 396(sub) 536(all), aP(44, 0)   10.91   13.76   17.26  90.74 101.47 104.14 pr:   2457.84, r:    2457.84
UM TTTSOLUTION  5:  26 360(sub) 536(all), aP(44, 0)   15.32   17.26   20.35  98.68 108.98  98.90 pr:   4908.77, r:    4908.77
UM TTTSOLUTION  6:  27 421(sub) 531(all), mI(39, 2)   13.13    7.98   19.56  89.82 105.91  89.82 pr:    985.09, r:    1970.19
UM TTTSOLUTION  7:  28 377(sub) 431(all), mC(41, 2)   37.65   15.95    6.56  90.23  93.72  89.86 pr:   1965.31, r:    3930.62
Peak table: 500(sub) 573(all)
Best cell:   410 indexed, Niggli mI(41, 2):     6.56     7.98    18.87    89.67    93.60    90.10 prim:    493.05, red:     986.10
Make subset: 0.00005
Make T-vectors: 0.02923
Make unit cell: 0.08449
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002403   -0.002102   (  0.000001    0.000001    0.000000 )
       0.002370   -0.002367   -0.000321   (  0.000001    0.000001    0.000000 )
      -0.001961   -0.000490   -0.001608   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002406   -0.002103   (  0.000001    0.000001    0.000001 )
       0.002368   -0.002372   -0.000318   (  0.000001    0.000001    0.000001 )
      -0.001958   -0.000483   -0.001611   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002406   -0.002103   (  0.000001    0.000001    0.000001 )
       0.002368   -0.002372   -0.000318   (  0.000001    0.000001    0.000001 )
      -0.001958   -0.000483   -0.001611   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
   UB - matrix:
       0.002524    0.002406   -0.002103   (  0.000001    0.000001    0.000001 )
       0.002368   -0.002372   -0.000318   (  0.000001    0.000001    0.000001 )
      -0.001958   -0.000483   -0.001611   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.563(3)  7.976(3) 10.552(6)       
      67.96(4)  75.23(4)  89.83(4)  
      V = 492.5(4) 
   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002531    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002531    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 546 obs out of 573 (total:573,skipped:0) (95.29%)
    unit cell:
       6.562(3)  7.977(3) 18.858(7)       
      89.74(3)  93.67(3)  90.17(3)  
      V = 985.2(6) 
    unit cell:
       6.568(2)  7.966(5) 18.864(10)       
      90.0      93.49(3)  90.0       
      V = 985.2(9) 
um TTT end at 0.372380 seconds
UB fit with 546 obs out of 573 (total:573,skipped:0) (95.29%)
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002530    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.562(3)  7.978(3) 18.857(7)       
      89.73(3)  93.67(3)  90.17(3)  
      V = 985.2(6) 
   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002530    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002209   -0.002530    0.000159   (  0.000001    0.000001    0.000000 )
       0.002764   -0.001290    0.000805   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 546 obs out of 573 (total:573,skipped:0) (95.29%)
    unit cell:
       6.562(3)  7.978(3) 18.857(7)       
      89.73(3)  93.67(3)  90.17(3)  
      V = 985.2(6) 
    unit cell:
       6.569(2)  7.966(5) 18.864(10)       
      90.0      93.50(3)  90.0       
      V = 985.2(9) 
OTKP changes: 525 1 1 1 
Cycle   1 - Res:     0.029773, da=0.026575, sx=0.000926, sy=0.002899, h=0.006976, k=0.008277, l=0.007332, LM=0.000000
Cycle   2 - Res:     0.026665, da=0.025325, sx=0.000729, sy=0.000909, h=0.003567, k=0.006844, l=0.002950, LM=0.000000
Cycle   3 - Res:     0.026770, da=0.025436, sx=0.000728, sy=0.000909, h=0.003563, k=0.006851, l=0.002942, LM=0.000000
Cycle   4 - Res:     0.026770, da=0.025436, sx=0.000728, sy=0.000909, h=0.003563, k=0.006851, l=0.002942, LM=0.000000
Cycle   5 - Res:     0.026770, da=0.025436, sx=0.000728, sy=0.000909, h=0.003563, k=0.006851, l=0.002942, 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    387.320707       -0.179293     5.09879e-05  1
Det. Offset Y     192.500000    193.073199        0.573199     5.10055e-05  1
Det. Rot. X         3.900000      3.536981       -0.363019     7.33406e-05  1
Det. Rot. Y         0.000000      0.000000               0               0  0
Det. Rot. Z         0.000000      0.000000               0               0  0
Det. Pixel D        1.000000      1.000000               0               0  0
Det. Pixel X        1.000000      1.000000               0               0  0
Det. Pixel Y        1.000000      1.000000               0               0  0
Det. Alpha         90.000000     90.000000               0               0  0
Det. Beta          90.000000     90.000000               0               0  0
Det. Gamma         90.000000     90.000000               0               0  0
Beam. Rot. Y        0.000000      0.000000               0               0  0
Beam. Rot. Z        0.000000      0.000000               0               0  0
Cryst. Rot. X      36.484732     36.679004        0.194272      8.6794e-05  1
Cryst. Rot. Y      46.159839     45.825561       -0.334277     7.91711e-05  1
Cryst. Rot. Z     123.680684    123.568143        -0.11254     6.39069e-05  1
Rec. latt. a*       0.152700      0.152590    -0.000109608     1.12355e-07  1
Rec. latt. b*       0.125351      0.125514     0.000163071     1.36069e-07  1
Rec. latt. c*       0.053139      0.053152     1.33465e-05     5.22391e-08  1
Rec. latt. al*     90.255771     90.273600       0.0178299     8.23321e-05  1
Rec. latt. be*     86.327064     86.405386       0.0783222      7.0731e-05  1
Rec. latt. ga*     89.850777     89.938841       0.0880632     7.45447e-05  1
Cryst. Dance X      0.000000      0.000000               0               0  0
Cryst. Dance Y      0.000000      0.000000               0               0  0
Cryst. Dance Z      0.000000      0.000000               0               0  0
   No constraint
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
    unit cell:
       6.5668(14)  7.9655(19) 18.850(4)        
      89.734(18)  93.595(17)  90.081(18) 
      V = 984.1(4) 
    unit cell:
       6.5663(10)  7.959(2)  18.864(5)       
      90.0        93.450(15) 90.0      
      V = 984.1(4) 
   No constraint
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
    unit cell:
       6.5668(14)  7.9655(19) 18.850(4)        
      89.734(18)  93.595(17)  90.081(18) 
      V = 984.1(4) 
    unit cell:
       6.5663(10)  7.959(2)  18.864(5)       
      90.0        93.450(15) 90.0      
      V = 984.1(4) 
   No constraint
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 551 obs out of 573 (total:573,skipped:0) (96.16%)
    unit cell:
       6.5668(14)  7.9655(19) 18.850(4)        
      89.734(18)  93.595(17)  90.081(18) 
      V = 984.1(4) 
    unit cell:
       6.5663(10)  7.959(2)  18.864(5)       
      90.0        93.450(15) 90.0      
      V = 984.1(4) 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.32, y0: 193.07, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\bup\exp_7298_Thu-Sep-19-12-40-52-2024.CAP_shape')
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:12875.0, Ph:7642.0, V:5234.0;  
MEMORY INFO: Process info - Handles: 1196, Memory: PF:377.4,peak PF: 410.7, WS: 307.3, peak WS: 338.7
MEMORY INFO: RED G:5.2,H:0.5 (#999),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 rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.rrpprofinfo)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.ppc2)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.pcorr)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.tab)
DELETE INFO: Deleting inc files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.inc)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\csdsearches_online_Rigaku\*.*)
DELETE INFO: Deleting all tmp folder files files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\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 12:41:04 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5668(14)  7.9655(19) 18.850(4)        
      89.734(18)  93.595(17)  90.081(18) 
      V = 984.1(4) 
    unit cell:
       6.5663(10)  7.959(2)  18.864(5)       
      90.0        93.450(15) 90.0      
      V = 984.1(4) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.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 12:41:04 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001476    0.001358    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002223   -0.002524    0.000155   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001309    0.000807   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5668(14)  7.9655(19) 18.850(4)        
      89.734(18)  93.595(17)  90.081(18) 
      V = 984.1(4) 
    unit cell:
       6.5663(10)  7.959(2)  18.864(5)       
      90.0        93.450(15) 90.0      
      V = 984.1(4) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-62.000 - 62.000,496 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: 2968 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\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=496, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=447, end=496,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_447.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_447.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_447.rpb
62 of 713 peaks identified as outliers and rejected
651 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
651 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
651 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.42- 2.53  |        65    |    0.036 ( 0.004)   |    0.036 ( 0.003)   |    1.032 ( 0.250)   |
  2.53- 1.96  |        65    |    0.036 ( 0.006)   |    0.036 ( 0.006)   |    0.910 ( 0.322)   |
  1.96- 1.69  |        65    |    0.038 ( 0.006)   |    0.036 ( 0.005)   |    0.843 ( 0.245)   |
  1.69- 1.52  |        65    |    0.037 ( 0.005)   |    0.039 ( 0.008)   |    0.817 ( 0.328)   |
  1.52- 1.35  |        65    |    0.037 ( 0.006)   |    0.037 ( 0.012)   |    0.812 ( 0.279)   |
  1.34- 1.23  |        65    |    0.039 ( 0.007)   |    0.035 ( 0.006)   |    0.764 ( 0.302)   |
  1.23- 1.11  |        65    |    0.042 ( 0.012)   |    0.037 ( 0.013)   |    0.786 ( 0.304)   |
  1.11- 0.98  |        65    |    0.038 ( 0.009)   |    0.035 ( 0.005)   |    0.812 ( 0.345)   |
  0.98- 0.89  |        65    |    0.039 ( 0.013)   |    0.036 ( 0.013)   |    0.740 ( 0.313)   |
  0.89- 0.80  |        66    |    0.047 ( 0.021)   |    0.037 ( 0.011)   |    0.725 ( 0.321)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.42- 0.80  |       651    |    0.039 ( 0.011)   |    0.036 ( 0.009)   |    0.824 ( 0.314)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
UB fit with 649 obs out of 651 (total:651,skipped:0) (99.69%)
   UB - matrix:
      -0.001477    0.001359    0.001050   (  0.000000    0.000000    0.000000 )
      -0.002223   -0.002523    0.000156   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001310    0.000807   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5656(12)  7.9658(15) 18.853(3)        
      89.674(14)  93.588(13)  90.036(15) 
      V = 984.1(3) 
OTKP changes: 649 1 1 1 
OTKP changes: 649 1 1 1 
OTKP changes: 649 1 1 1 
OTKP changes: 649 1 1 1 
   No constraint
   UB - matrix:
      -0.001477    0.001359    0.001050   (  0.000000    0.000000    0.000000 )
      -0.002224   -0.002523    0.000156   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001310    0.000807   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001477    0.001359    0.001050   (  0.000000    0.000000    0.000000 )
      -0.002224   -0.002523    0.000156   (  0.000001    0.000001    0.000000 )
       0.002747   -0.001310    0.000807   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 649 obs out of 651 (total:651,skipped:0) (99.69%)
    unit cell:
       6.5656(11)  7.9665(14) 18.854(3)        
      89.664(13)  93.586(13)  90.039(14) 
      V = 984.2(3) 
    unit cell:
       6.5702(12)  7.957(3) 18.859(6)       
      90.0        93.41(2)  90.0      
      V = 984.2(5) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - 62.000,496 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: 2971 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 649 obs out of 651 (total:651,skipped:0) (99.69%)
    unit cell:
       6.5656(11)  7.9665(14) 18.854(3)        
      89.664(13)  93.586(13)  90.039(14) 
      V = 984.2(3) 
    unit cell:
       6.5702(12)  7.957(3) 18.859(6)       
      90.0        93.41(2)  90.0      
      V = 984.2(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 649 obs out of 651 (total:651,skipped:0) (99.69%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\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=496, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=447, end=496,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_447.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_447.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_447.rpb
58 of 714 peaks identified as outliers and rejected
656 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
656 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
656 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.37- 2.56  |        66    |    0.036 ( 0.004)   |    0.036 ( 0.003)   |    1.032 ( 0.249)   |
  2.53- 1.96  |        66    |    0.036 ( 0.006)   |    0.035 ( 0.004)   |    0.927 ( 0.289)   |
  1.96- 1.69  |        66    |    0.038 ( 0.004)   |    0.037 ( 0.004)   |    0.841 ( 0.244)   |
  1.69- 1.52  |        66    |    0.038 ( 0.006)   |    0.039 ( 0.008)   |    0.802 ( 0.342)   |
  1.49- 1.34  |        66    |    0.037 ( 0.006)   |    0.036 ( 0.006)   |    0.770 ( 0.293)   |
  1.34- 1.21  |        66    |    0.039 ( 0.007)   |    0.035 ( 0.006)   |    0.812 ( 0.314)   |
  1.21- 1.11  |        66    |    0.041 ( 0.012)   |    0.036 ( 0.013)   |    0.795 ( 0.323)   |
  1.11- 0.98  |        66    |    0.039 ( 0.010)   |    0.035 ( 0.005)   |    0.801 ( 0.336)   |
  0.98- 0.89  |        66    |    0.038 ( 0.011)   |    0.037 ( 0.015)   |    0.735 ( 0.330)   |
  0.89- 0.80  |        62    |    0.046 ( 0.021)   |    0.039 ( 0.015)   |    0.759 ( 0.332)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.37- 0.80  |       656    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.828 ( 0.318)   |

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  |        66    |    0.036 ( 0.004)   |    0.036 ( 0.003)   |    1.032 ( 0.249)   |
  0.6- 0.7  |        66    |    0.036 ( 0.006)   |    0.036 ( 0.004)   |    0.936 ( 0.283)   |
  0.7- 0.8  |        66    |    0.038 ( 0.004)   |    0.038 ( 0.005)   |    0.843 ( 0.250)   |
  0.8- 1.0  |        66    |    0.038 ( 0.006)   |    0.039 ( 0.008)   |    0.791 ( 0.340)   |
  1.0- 1.1  |        66    |    0.037 ( 0.006)   |    0.036 ( 0.006)   |    0.759 ( 0.303)   |
  1.1- 1.2  |        66    |    0.039 ( 0.007)   |    0.035 ( 0.006)   |    0.823 ( 0.302)   |
  1.2- 1.3  |        66    |    0.041 ( 0.012)   |    0.037 ( 0.013)   |    0.796 ( 0.322)   |
  1.3- 1.5  |        66    |    0.039 ( 0.010)   |    0.035 ( 0.005)   |    0.797 ( 0.340)   |
  1.5- 1.6  |        66    |    0.039 ( 0.011)   |    0.037 ( 0.015)   |    0.735 ( 0.328)   |
  1.6- 1.8  |        62    |    0.046 ( 0.021)   |    0.039 ( 0.015)   |    0.762 ( 0.330)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       656    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.828 ( 0.318)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1482 b=0.84
 e2 dimension: a=0.0318 b=0.97
 e3 dimension: a=-0.2239 b=1.24

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       210 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     12045 lp-corr:        81
Maximum peak integral for reflections I/sig<=  10000 - raw:     16975 lp-corr:        81
PROFFITPEAK - Finished at Thu Sep 19 12:41:08 2024
PROFFITMAIN - Started at Thu Sep 19 12:41:08 2024
OTKP changes: 655 1 1 1 
OTKP changes: 655 1 1 1 
OTKP changes: 655 1 1 1 
OTKP changes: 655 1 1 1 
   No constraint
   UB - matrix:
      -0.001476    0.001359    0.001051   (  0.000000    0.000000    0.000000 )
      -0.002224   -0.002524    0.000156   (  0.000001    0.000001    0.000000 )
       0.002748   -0.001311    0.000807   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001476    0.001359    0.001051   (  0.000000    0.000000    0.000000 )
      -0.002224   -0.002524    0.000156   (  0.000001    0.000001    0.000000 )
       0.002748   -0.001311    0.000807   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 655 obs out of 656 (total:656,skipped:0) (99.85%)
    unit cell:
       6.5655(12)  7.9640(15) 18.851(3)        
      89.665(14)  93.591(13)  90.052(15) 
      V = 983.7(3) 
    unit cell:
       6.5696(13)  7.955(3) 18.856(7)       
      90.0        93.41(2)  90.0      
      V = 983.7(5) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\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: (-62.000 - 62.000,496 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: 3044 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 655 obs out of 656 (total:656,skipped:0) (99.85%)
    unit cell:
       6.5655(12)  7.9640(15) 18.851(3)        
      89.665(14)  93.591(13)  90.052(15) 
      V = 983.7(3) 
    unit cell:
       6.5696(13)  7.955(3) 18.856(7)       
      90.0        93.41(2)  90.0      
      V = 983.7(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 655 obs out of 656 (total:656,skipped:0) (99.85%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003831    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003152   -0.000008   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.001331   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003831    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003152   -0.000008   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.001331   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 655 obs out of 656 (total:656,skipped:0) (99.85%)
    unit cell:
       6.5645(10)  7.9633(15) 18.853(2)        
      89.669(13)  93.576(14)  90.033(15) 
      V = 983.6(3) 
    unit cell:
       6.5696(12)  7.955(3) 18.855(7)       
      90.0        93.41(2)  90.0      
      V = 983.6(5) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_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=496, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=496, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=447, end=496,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_447.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_447.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_447.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 41 reflections under beam stop or inside a detector rejection region
 43 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003831    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003152   -0.000008   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.001331   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003831    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003152   -0.000008   (  0.000000    0.000001    0.000000 )
      -0.000000   -0.000000    0.001331   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 655 obs out of 656 (total:656,skipped:0) (99.85%)
    unit cell:
       6.5645(10)  7.9633(15) 18.853(2)        
      89.669(13)  93.576(14)  90.033(15) 
      V = 983.6(3) 
    unit cell:
       6.5696(12)  7.955(3) 18.855(7)       
      90.0        93.41(2)  90.0      
      V = 983.6(5) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Discarded reflections:
 41 reflections under beam stop or inside a detector rejection region
 43 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.rrpprof
2688 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:41:12 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
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: (-62.000 - 62.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
14 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-48.0000 max=20241.0000
PROFFIT INFO: signal sum lp corr: min=-1.0423 max=75.6671
PROFFIT INFO: background sum: min=9.0000 max=4842.0000
PROFFIT INFO: background sum sig2: min=50.0000 max=4568.0000
PROFFIT INFO: num of signal pixels: min=50 max=307
PROFFIT INFO: Inet: min=-269.5840 max=75667.0938
PROFFIT INFO: sig(Inet): min=12.1982 max=790.2238
PROFFIT INFO: Inet/sig(Inet): min=-2.43 max=131.24
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      357     720    1102    1361    1587    2037    2357    2551    2648    2669    2672
Percent     13.4    26.9    41.2    50.9    59.4    76.2    88.2    95.5    99.1    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2688    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         2688    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     75667-      5172           267         15432.34          36.68     100.00
      5147-      2004           267          3155.03          13.33     100.00
      1999-      1162           267          1539.13           7.92     100.00
      1161-       698           267           907.30           5.33     100.00
       698-       433           267           557.34           3.61      75.66
       431-       272           267           345.32           2.41      13.11
       271-       157           267           214.81           1.60       1.12
       156-        66           267           111.28           0.97       1.12
        66-       -29           267            17.75           0.15       0.00
       -29-      -270           269           -93.37          -0.80       0.00
------------------------------------------------------------------------------------
     75667-      -270          2672          2216.96           7.11      49.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         10981.37          28.78       86.89
      1.74-      1.39           267          3089.82          10.87       75.28
      1.39-      1.22           267          2222.63           7.55       65.54
      1.22-      1.09           267          2060.78           6.85       62.55
      1.09-      1.02           267          1344.60           4.64       48.31
      1.02-      0.96           267           804.91           3.67       44.94
      0.96-      0.91           267           561.31           2.71       29.96
      0.91-      0.87           267           521.87           2.85       36.70
      0.87-      0.84           267           315.02           1.67       20.22
      0.84-      0.80           269           281.82           1.58       20.45
------------------------------------------------------------------------------------
      7.33-      0.80          2672          2216.96           7.11       49.06
 
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-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscale.dat
Started at Thu Sep 19 12:41:12 2024
Sorting 2672 observations
257 unique observations with >     7.00 F2/sig(F2)
2672 observations in 1 runs
Run #  start #  end #  total #
    1       2     493     492
Total number of frames 492
Maximum number of 257 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2672 observations in 1 runs
Run #  start #  end #  total #
    1       1     246     246
Total number of frames 246
715 observations >     7.00 F2/sig(F2)
715 observations in 1 runs
Run #  start #  end #  total #
    1       1     245     245
Total number of frames 245
Frame #18 of 245 skipped from refinement
Frame #164 of 245 skipped from refinement
Frame #175 of 245 skipped from refinement
Frame #183 of 245 skipped from refinement
Frame #187 of 245 skipped from refinement
Frame #194 of 245 skipped from refinement
Frame #206 of 245 skipped from refinement
Frame #207 of 245 skipped from refinement
Frame #209 of 245 skipped from refinement
Frame #218 of 245 skipped from refinement
Frame #222 of 245 skipped from refinement
Frame #225 of 245 skipped from refinement
Frame #226 of 245 skipped from refinement
Frame #234 of 245 skipped from refinement
Frame #242 of 245 skipped from refinement
Frame #244 of 245 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 715 removed 80 = 635, unique = 236)
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)
 
635 observations in 1 runs
Run #  start #  end #  total #
    1       1     245     245
Total number of frames 245
Frame #18 of 245 skipped from refinement
Frame #164 of 245 skipped from refinement
Frame #175 of 245 skipped from refinement
Frame #183 of 245 skipped from refinement
Frame #187 of 245 skipped from refinement
Frame #194 of 245 skipped from refinement
Frame #206 of 245 skipped from refinement
Frame #207 of 245 skipped from refinement
Frame #209 of 245 skipped from refinement
Frame #218 of 245 skipped from refinement
Frame #221 of 245 skipped from refinement
Frame #222 of 245 skipped from refinement
Frame #223 of 245 skipped from refinement
Frame #225 of 245 skipped from refinement
Frame #226 of 245 skipped from refinement
Frame #234 of 245 skipped from refinement
Frame #242 of 245 skipped from refinement
Frame #244 of 245 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
236 unique data precomputed (should be 236)
236 unique data with 635 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 635 removed 0 = 635, unique = 236)
236 unique data precomputed (should be 236)
236 unique data with 635 observations
RMS deviation of equivalent data = 0.14410
Rint = 0.09227
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.08229,  wR=   0.12557
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08082,  wR=   0.12412,  Acormin=0.822,  Acormax=0.898, Acor_av=0.873
 F test:    Probability=0.592, F=     1.024
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08102,  wR=   0.12416,  Acormin=0.799,  Acormax=0.920, Acor_av=0.874
 F test:    Probability=0.543, F=     1.011
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07672,  wR=   0.11823,  Acormin=0.787,  Acormax=1.191, Acor_av=0.880
 F test:    Probability=0.848, F=     1.110
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07551,  wR=   0.11734,  Acormin=0.697,  Acormax=1.202, Acor_av=0.884
 F test:    Probability=0.896, F=     1.137
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07483,  wR=   0.11420,  Acormin=0.725,  Acormax=1.350, Acor_av=0.888
 F test:    Probability=0.894, F=     1.136
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005

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:    0.14512
There are 227 active scales (one needs to be fixed)
Refinement control: frame scale #214 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 231 pars with 26796 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14410
Using Levenberg-Marquardt:    0.00010
New wR=   0.11338
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09227 with corrections    0.08281
Rint for all data:        0.14512 with corrections    0.13895
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11338
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
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
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.11467
Using Levenberg-Marquardt:    1.00000
New wR=   0.11349
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09227 with corrections    0.08388
Rint for all data:        0.14512 with corrections    0.13995
Final wR=   0.11349
Final frame scales: Min=  0.5922 Max=  1.1889
Final absorption correction factors: Amin=  0.8106 Amax=  1.0798
PROFFIT INFO: Inet (after scale3 abspack): min=-299.5923 max=81179.2891
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=13.2614 max=1207.6738

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/494
2672 reflections read from tmp file
67 reflections are rejected (45 as outliers, 22 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    553     53    335

Initial Chi^2=   2.42903
Cycle 1, Chi^2=   0.96379
Current error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.12941*<F2>)^2
Cycle 2, Chi^2=   1.00062
Current error model SIG(F2)^2 =   2.68*(I_RAW + I_BACK)+(0.11021*<F2>)^2
Cycle 3, Chi^2=   1.00137
Current error model SIG(F2)^2 =   2.77*(I_RAW + I_BACK)+(0.09936*<F2>)^2
Cycle 4, Chi^2=   1.00114
Current error model SIG(F2)^2 =   2.84*(I_RAW + I_BACK)+(0.09255*<F2>)^2
Cycle 5, Chi^2=   1.00080
Current error model SIG(F2)^2 =   2.88*(I_RAW + I_BACK)+(0.08836*<F2>)^2
Cycle 6, Chi^2=   1.00053
Current error model SIG(F2)^2 =   2.90*(I_RAW + I_BACK)+(0.08582*<F2>)^2
Cycle 7, Chi^2=   1.00033
Current error model SIG(F2)^2 =   2.92*(I_RAW + I_BACK)+(0.08429*<F2>)^2
Cycle 8, Chi^2=   1.00020
Current error model SIG(F2)^2 =   2.93*(I_RAW + I_BACK)+(0.08338*<F2>)^2
Cycle 9, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.93*(I_RAW + I_BACK)+(0.08284*<F2>)^2
Cycle 10, Chi^2=   1.00007
Current error model SIG(F2)^2 =   2.94*(I_RAW + I_BACK)+(0.08251*<F2>)^2
Final Chi^2=   1.00007
Final error model SIG(F2)^2 =   2.94*(I_RAW + I_BACK)+(0.08251*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81179-      5169           267         15470.84          10.08     100.00
      5163-      1983           267          3062.00           6.31      98.50
      1977-      1134           267          1510.33           4.31      91.39
      1134-       700           267           889.35           2.91      32.58
       699-       442           267           553.40           2.05       4.87
       441-       272           267           342.88           1.42       1.12
       271-       156           267           213.76           0.95       0.00
       156-        67           267           109.88           0.57       0.37
        67-       -29           267            17.51           0.09       0.00
       -29-      -300           269           -97.46          -0.38       0.00
------------------------------------------------------------------------------------
     81179-      -300          2672          2205.52           2.83      32.86
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         11188.33           7.68       83.90
      1.74-      1.39           267          3092.01           4.57       57.68
      1.39-      1.22           267          2139.02           3.52       44.94
      1.22-      1.09           267          2013.15           3.24       42.32
      1.09-      1.02           267          1250.80           2.33       31.46
      1.02-      0.96           267           777.82           1.98       22.85
      0.96-      0.91           267           535.00           1.49       16.10
      0.91-      0.87           267           497.76           1.59       16.48
      0.87-      0.84           267           308.43           0.98        7.87
      0.84-      0.80           269           267.44           0.92        5.20
------------------------------------------------------------------------------------
      7.33-      0.80          2672          2205.52           2.83       32.86
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         11188.33           7.68       83.90
      7.33-      1.39           534          7140.17           6.12       70.79
      7.33-      1.22           801          5473.12           5.26       62.17
      7.33-      1.09          1068          4608.13           4.75       57.21
      7.33-      1.02          1335          3936.66           4.27       52.06
      7.33-      0.96          1602          3410.19           3.89       47.19
      7.33-      0.91          1869          2999.45           3.54       42.75
      7.33-      0.87          2136          2686.74           3.30       39.47
      7.33-      0.84          2403          2422.48           3.04       35.96
      7.33-      0.80          2672          2205.52           2.83       32.86
------------------------------------------------------------------------------------
      7.33-      0.80          2672          2205.52           2.83       32.86
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81179.289,used system gain:1.0)!

Without outlier rejection...
Rint      0.140; Rsigma      0.185:  data 2672  -> merged 966
With outlier rejection (microED)...
Rint      0.121; Rsigma      0.185:  data 2644  -> merged 966
Rejected total: 28, method 'ADD' 18, method 'SUB' 10

Completeness
direct cell (a, b, c) = (6.570, 7.955, 18.855), (alpha, beta, gamma) = (90.000, 93.407, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800597, 7.327313


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

   range              data     theory  redun    '%'       total
  18.85 -    1.79       94      108     2.69    87.04      253
   1.78 -    1.40       94      108     2.74    87.04      258
   1.40 -    1.22       95      108     2.85    87.96      271
   1.22 -    1.09       97      108     2.69    89.81      261
   1.09 -    1.02       99      108     2.90    91.67      287
   1.01 -    0.95       96      108     2.71    88.89      260
   0.95 -    0.91       97      108     2.90    89.81      281
   0.91 -    0.86       98      108     2.80    90.74      274
   0.86 -    0.83       96      108     2.64    88.89      253
   0.83 -    0.80      101      113     2.46    89.38      248
 ---------------------------------------------------------------
  18.85 -    0.80      967     1085     2.74    89.12     2646
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:41:12 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: 

   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333 

    2644 Reflections read from file exp_7298.hkl

    1561 Reflections used for space-group determination (up to diffraction limit of 0.96A); mean (I/sigma) =   10.42


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


N (total) =           0    769    797    778      0   1172   1038   1036   1561


N (int>3sigma) =      0    447    534    483      0    732    654    653    985


Mean intensity =    0.0   31.1   36.4   32.0    0.0   33.2   32.8   35.2   34.5


Mean int/sigma =    0.0    9.5   11.2    9.8    0.0   10.2   10.3   10.6   10.4

Lattice type: I chosen          Volume:       983.62

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

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:       6.564    7.963   10.546   68.12   75.18   89.97 

Niggli form:     a.a =    43.093      b.b =    63.414      c.c =   111.209
                 b.c =    31.289      a.c =    17.702      a.b =     0.030 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.420    MONOCLINIC I-lattice R(int) = 0.106 [   999] Vol =    983.6
Cell:    6.564   7.963  18.853   89.67   93.58   90.03    Volume:       983.62
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) = 0.081 [   761] Vol =    491.8
Cell:    6.564   7.963  10.546   68.12   75.18   89.97    Volume:       491.81
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    769    797    778      0   1172   1038   1036   1561


N (int>3sigma) =      0    447    534    483      0    732    654    653    985


Mean intensity =    0.0   31.1   36.4   32.0    0.0   33.2   32.8   35.2   34.5


Mean int/sigma =    0.0    9.5   11.2    9.8    0.0   10.2   10.3   10.6   10.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.052 [expected .968 centrosym and .736 non-centrosym]

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


 N        83    55    35
 N I>3s   49     9    28
 <I>    75.5   2.0  85.1
 <I/s>  18.6   1.4  19.9


  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    0.120      446        6.564 7.963 18.853  89.67 93.58 90.03
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.120      446        20.346 7.963 6.564  90.03 112.36 89.68
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.120      446        18.853 7.963 20.346  89.68 161.22 90.33
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.104      972        6.564 7.963 18.853  89.67 93.58 90.03
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.104      972        20.346 7.963 6.564  90.03 112.36 89.68
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.106      999        18.853 7.963 20.346  89.68 161.22 90.33

 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_7298 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333
ZERR   14.00   0.001005   0.001518   0.002526   0.0131   0.0136   0.0150
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-53-5NH295CH3\exp_7298\exp_7298.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5696 7.9549 18.8547 90.0000 93.4067 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2672,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 490
Resolution range: ( 7.349 - 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-53-5NH295CH3\exp_7298\exp_7298_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  
-----------------------------------------------------------------------------------------------------------------
     79168-     4723      281      274       102       2.7       15096.09       9.95    0.067    0.049    0.078
      4723-     1896      260      255        96       2.7        2962.86       6.21    0.128    0.096    0.159
      1896-     1122      263      257        96       2.7        1410.34       4.06    0.201    0.152    0.257
      1122-      707      268      264        96       2.8         863.86       2.78    0.280    0.210    0.353
       707-      430      259      254        96       2.6         527.79       1.90    0.347    0.268    0.446
       430-      284      262      262        96       2.7         355.71       1.36    0.438    0.332    0.569
       284-      162      282      281        96       2.9         218.82       0.93    0.558    0.394    0.718
       162-       86      283      283        96       2.9         125.74       0.57    0.722    0.515    1.118
        86-       23      276      276        96       2.9          53.87       0.26    0.922    0.656    2.239
        23-     -231      238      238        96       2.5         -25.37      -0.08    0.859    0.644    0.000
-----------------------------------------------------------------------------------------------------------------
     79168-     -231     2672     2644       966       2.7        2199.52       2.80    0.121    0.090    0.145
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      258      255       94                2.7       11578.56      7.86     0.069    0.049    0.074    0.991
  1.77- 1.40      266      258       94                2.7        3106.43      4.54     0.109    0.080    0.141    0.973
  1.40- 1.22      275      269       95                2.8        2133.40      3.46     0.129    0.095    0.157    0.980
  1.22- 1.09      268      263       97                2.7        2014.16      3.21     0.159    0.128    0.205    0.902
  1.09- 1.01      287      285       99                2.9        1179.88      2.22     0.175    0.128    0.201    0.985
  1.01- 0.95      264      262       96                2.7         820.19      2.02     0.241    0.186    0.288    0.947
  0.95- 0.91      280      279       97                2.9         469.50      1.41     0.304    0.224    0.398    0.925
  0.91- 0.86      275      274       98                2.8         481.77      1.51     0.309    0.227    0.423    0.842
  0.86- 0.83      253      253       96                2.6         312.63      1.00     0.402    0.312    0.535    0.796
  0.83- 0.80      246      246      100                2.5         262.95      0.91     0.400    0.317    0.550    0.737
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2672     2644      966                2.7        2199.52      2.80     0.121    0.090    0.145    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 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      255      108       94    87.0        2.7       11578.56     13.56     0.069    0.049    0.074    0.991
  1.77- 1.40      258      108       94    87.0        2.7        3106.43      7.76     0.109    0.080    0.141    0.973
  1.40- 1.22      269      108       95    88.0        2.8        2133.40      5.92     0.129    0.095    0.157    0.980
  1.22- 1.09      263      108       97    89.8        2.7        2014.16      5.39     0.159    0.128    0.205    0.902
  1.09- 1.01      285      108       99    91.7        2.9        1179.88      3.74     0.175    0.128    0.201    0.985
  1.01- 0.95      262      108       96    88.9        2.7         820.19      3.25     0.241    0.186    0.288    0.947
  0.95- 0.91      279      108       97    89.8        2.9         469.50      2.44     0.304    0.224    0.398    0.925
  0.91- 0.86      274      108       98    90.7        2.8         481.77      2.60     0.309    0.227    0.423    0.842
  0.86- 0.83      253      108       96    88.9        2.6         312.63      1.65     0.402    0.312    0.535    0.796
  0.83- 0.80      246      111      100    90.1        2.5         262.95      1.48     0.400    0.317    0.550    0.737
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2644     1083      966    89.2        2.7        2199.52      4.75     0.121    0.090    0.145    0.988
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_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:
      -0.001477    0.001359    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002224   -0.002524    0.000156   (  0.000000    0.000001    0.000000 )
       0.002748   -0.001311    0.000807   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001477    0.001359    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002224   -0.002524    0.000156   (  0.000000    0.000001    0.000000 )
       0.002748   -0.001311    0.000807   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5645(10)  7.9633(15) 18.853(2)        
      89.669(13)  93.576(14)  90.033(15) 
      V = 983.6(3) 
    unit cell:
       6.5696(12)  7.955(3) 18.855(7)       
      90.0        93.41(2)  90.0      
      V = 983.6(5) 
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: (-62.000 - 62.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
14 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-48.0000 max=20241.0000
PROFFIT INFO: signal sum lp corr: min=-1.0423 max=75.6671
PROFFIT INFO: background sum: min=9.0000 max=4842.0000
PROFFIT INFO: background sum sig2: min=50.0000 max=4568.0000
PROFFIT INFO: num of signal pixels: min=50 max=307
PROFFIT INFO: Inet: min=-269.5840 max=75667.0938
PROFFIT INFO: sig(Inet): min=12.1982 max=790.2238
PROFFIT INFO: Inet/sig(Inet): min=-2.43 max=131.24
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      714    1440    2204    2722    3174    4074    4714    5102    5296    5338    5344
Percent     13.4    26.9    41.2    50.9    59.4    76.2    88.2    95.5    99.1    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2688    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         2688    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     75667-      5172           267         15432.34          36.68     100.00
      5147-      2004           267          3155.03          13.33     100.00
      1999-      1162           267          1539.13           7.92     100.00
      1161-       698           267           907.30           5.33     100.00
       698-       433           267           557.34           3.61      75.66
       431-       272           267           345.32           2.41      13.11
       271-       157           267           214.81           1.60       1.12
       156-        66           267           111.28           0.97       1.12
        66-       -29           267            17.75           0.15       0.00
       -29-      -270           269           -93.37          -0.80       0.00
------------------------------------------------------------------------------------
     75667-      -270          2672          2216.96           7.11      49.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         10981.37          28.78       86.89
      1.74-      1.39           267          3089.82          10.87       75.28
      1.39-      1.22           267          2222.63           7.55       65.54
      1.22-      1.09           267          2060.78           6.85       62.55
      1.09-      1.02           267          1344.60           4.64       48.31
      1.02-      0.96           267           804.91           3.67       44.94
      0.96-      0.91           267           561.31           2.71       29.96
      0.91-      0.87           267           521.87           2.85       36.70
      0.87-      0.84           267           315.02           1.67       20.22
      0.84-      0.80           269           281.82           1.58       20.45
------------------------------------------------------------------------------------
      7.33-      0.80          2672          2216.96           7.11       49.06
 
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-53-5NH295CH3\exp_7298\plots_red\exp_7298_absscale.dat
Started at Thu Sep 19 12:41:13 2024
Sorting 2672 observations
257 unique observations with >     7.00 F2/sig(F2)
2672 observations in 1 runs
Run #  start #  end #  total #
    1       2     493     492
Total number of frames 492
Maximum number of 257 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2672 observations in 1 runs
Run #  start #  end #  total #
    1       1     246     246
Total number of frames 246
715 observations >     7.00 F2/sig(F2)
715 observations in 1 runs
Run #  start #  end #  total #
    1       1     245     245
Total number of frames 245
Frame #18 of 245 skipped from refinement
Frame #164 of 245 skipped from refinement
Frame #175 of 245 skipped from refinement
Frame #183 of 245 skipped from refinement
Frame #187 of 245 skipped from refinement
Frame #194 of 245 skipped from refinement
Frame #206 of 245 skipped from refinement
Frame #207 of 245 skipped from refinement
Frame #209 of 245 skipped from refinement
Frame #218 of 245 skipped from refinement
Frame #222 of 245 skipped from refinement
Frame #225 of 245 skipped from refinement
Frame #226 of 245 skipped from refinement
Frame #234 of 245 skipped from refinement
Frame #242 of 245 skipped from refinement
Frame #244 of 245 skipped from refinement
16 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 715 removed 80 = 635, unique = 236)
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)
 
635 observations in 1 runs
Run #  start #  end #  total #
    1       1     245     245
Total number of frames 245
Frame #18 of 245 skipped from refinement
Frame #164 of 245 skipped from refinement
Frame #175 of 245 skipped from refinement
Frame #183 of 245 skipped from refinement
Frame #187 of 245 skipped from refinement
Frame #194 of 245 skipped from refinement
Frame #206 of 245 skipped from refinement
Frame #207 of 245 skipped from refinement
Frame #209 of 245 skipped from refinement
Frame #218 of 245 skipped from refinement
Frame #221 of 245 skipped from refinement
Frame #222 of 245 skipped from refinement
Frame #223 of 245 skipped from refinement
Frame #225 of 245 skipped from refinement
Frame #226 of 245 skipped from refinement
Frame #234 of 245 skipped from refinement
Frame #242 of 245 skipped from refinement
Frame #244 of 245 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
236 unique data precomputed (should be 236)
236 unique data with 635 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 635 removed 0 = 635, unique = 236)
236 unique data precomputed (should be 236)
236 unique data with 635 observations
RMS deviation of equivalent data = 0.14410
Rint = 0.09227
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.08229,  wR=   0.12557
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08082,  wR=   0.12412,  Acormin=0.822,  Acormax=0.898, Acor_av=0.873
 F test:    Probability=0.592, F=     1.024
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08102,  wR=   0.12416,  Acormin=0.799,  Acormax=0.920, Acor_av=0.874
 F test:    Probability=0.543, F=     1.011
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07672,  wR=   0.11823,  Acormin=0.787,  Acormax=1.191, Acor_av=0.880
 F test:    Probability=0.848, F=     1.110
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07551,  wR=   0.11734,  Acormin=0.697,  Acormax=1.202, Acor_av=0.884
 F test:    Probability=0.896, F=     1.137
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07483,  wR=   0.11420,  Acormin=0.725,  Acormax=1.350, Acor_av=0.888
 F test:    Probability=0.894, F=     1.136
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005

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:    0.14512
There are 227 active scales (one needs to be fixed)
Refinement control: frame scale #214 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 231 pars with 26796 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14410
Using Levenberg-Marquardt:    0.00010
New wR=   0.11338
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09227 with corrections    0.08281
Rint for all data:        0.14512 with corrections    0.13895
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11338
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
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
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.11467
Using Levenberg-Marquardt:    1.00000
New wR=   0.11349
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09227 with corrections    0.08388
Rint for all data:        0.14512 with corrections    0.13995
Final wR=   0.11349
Final frame scales: Min=  0.5922 Max=  1.1889
Final absorption correction factors: Amin=  0.8106 Amax=  1.0798
PROFFIT INFO: Inet (after scale3 abspack): min=-299.5923 max=81179.2891
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=13.2614 max=1207.6738

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/494
2672 reflections read from tmp file
67 reflections are rejected (45 as outliers, 22 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    553     53    335

Initial Chi^2=   2.42903
Cycle 1, Chi^2=   0.96379
Current error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.12941*<F2>)^2
Cycle 2, Chi^2=   1.00062
Current error model SIG(F2)^2 =   2.68*(I_RAW + I_BACK)+(0.11021*<F2>)^2
Cycle 3, Chi^2=   1.00137
Current error model SIG(F2)^2 =   2.77*(I_RAW + I_BACK)+(0.09936*<F2>)^2
Cycle 4, Chi^2=   1.00114
Current error model SIG(F2)^2 =   2.84*(I_RAW + I_BACK)+(0.09255*<F2>)^2
Cycle 5, Chi^2=   1.00080
Current error model SIG(F2)^2 =   2.88*(I_RAW + I_BACK)+(0.08836*<F2>)^2
Cycle 6, Chi^2=   1.00053
Current error model SIG(F2)^2 =   2.90*(I_RAW + I_BACK)+(0.08582*<F2>)^2
Cycle 7, Chi^2=   1.00033
Current error model SIG(F2)^2 =   2.92*(I_RAW + I_BACK)+(0.08429*<F2>)^2
Cycle 8, Chi^2=   1.00020
Current error model SIG(F2)^2 =   2.93*(I_RAW + I_BACK)+(0.08338*<F2>)^2
Cycle 9, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.93*(I_RAW + I_BACK)+(0.08284*<F2>)^2
Cycle 10, Chi^2=   1.00007
Current error model SIG(F2)^2 =   2.94*(I_RAW + I_BACK)+(0.08251*<F2>)^2
Final Chi^2=   1.00007
Final error model SIG(F2)^2 =   2.94*(I_RAW + I_BACK)+(0.08251*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81179-      5169           267         15470.84          10.08     100.00
      5163-      1983           267          3062.00           6.31      98.50
      1977-      1134           267          1510.33           4.31      91.39
      1134-       700           267           889.35           2.91      32.58
       699-       442           267           553.40           2.05       4.87
       441-       272           267           342.88           1.42       1.12
       271-       156           267           213.76           0.95       0.00
       156-        67           267           109.88           0.57       0.37
        67-       -29           267            17.51           0.09       0.00
       -29-      -300           269           -97.46          -0.38       0.00
------------------------------------------------------------------------------------
     81179-      -300          2672          2205.52           2.83      32.86
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         11188.33           7.68       83.90
      1.74-      1.39           267          3092.01           4.57       57.68
      1.39-      1.22           267          2139.02           3.52       44.94
      1.22-      1.09           267          2013.15           3.24       42.32
      1.09-      1.02           267          1250.80           2.33       31.46
      1.02-      0.96           267           777.82           1.98       22.85
      0.96-      0.91           267           535.00           1.49       16.10
      0.91-      0.87           267           497.76           1.59       16.48
      0.87-      0.84           267           308.43           0.98        7.87
      0.84-      0.80           269           267.44           0.92        5.20
------------------------------------------------------------------------------------
      7.33-      0.80          2672          2205.52           2.83       32.86
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         11188.33           7.68       83.90
      7.33-      1.39           534          7140.17           6.12       70.79
      7.33-      1.22           801          5473.12           5.26       62.17
      7.33-      1.09          1068          4608.13           4.75       57.21
      7.33-      1.02          1335          3936.66           4.27       52.06
      7.33-      0.96          1602          3410.19           3.89       47.19
      7.33-      0.91          1869          2999.45           3.54       42.75
      7.33-      0.87          2136          2686.74           3.30       39.47
      7.33-      0.84          2403          2422.48           3.04       35.96
      7.33-      0.80          2672          2205.52           2.83       32.86
------------------------------------------------------------------------------------
      7.33-      0.80          2672          2205.52           2.83       32.86
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81179.289,used system gain:1.0)!

Without outlier rejection...
Rint      0.140; Rsigma      0.185:  data 2672  -> merged 966
With outlier rejection (microED)...
Rint      0.121; Rsigma      0.185:  data 2644  -> merged 966
Rejected total: 28, method 'ADD' 18, method 'SUB' 10

Completeness
direct cell (a, b, c) = (6.570, 7.955, 18.855), (alpha, beta, gamma) = (90.000, 93.407, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800597, 7.327313


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

   range              data     theory  redun    '%'       total
  18.85 -    1.79       94      108     2.69    87.04      253
   1.78 -    1.40       94      108     2.74    87.04      258
   1.40 -    1.22       95      108     2.85    87.96      271
   1.22 -    1.09       97      108     2.69    89.81      261
   1.09 -    1.02       99      108     2.90    91.67      287
   1.01 -    0.95       96      108     2.71    88.89      260
   0.95 -    0.91       97      108     2.90    89.81      281
   0.91 -    0.86       98      108     2.80    90.74      274
   0.86 -    0.83       96      108     2.64    88.89      253
   0.83 -    0.80      101      113     2.46    89.38      248
 ---------------------------------------------------------------
  18.85 -    0.80      967     1085     2.74    89.12     2646
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:41:12 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: 

   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333 

    2644 Reflections read from file exp_7298.hkl

    1561 Reflections used for space-group determination (up to diffraction limit of 0.96A); mean (I/sigma) =   10.42


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


N (total) =           0    769    797    778      0   1172   1038   1036   1561


N (int>3sigma) =      0    447    534    483      0    732    654    653    985


Mean intensity =    0.0   31.1   36.4   32.0    0.0   33.2   32.8   35.2   34.5


Mean int/sigma =    0.0    9.5   11.2    9.8    0.0   10.2   10.3   10.6   10.4

Lattice type: I chosen          Volume:       983.62

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

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:       6.564    7.963   10.546   68.12   75.18   89.97 

Niggli form:     a.a =    43.093      b.b =    63.414      c.c =   111.209
                 b.c =    31.289      a.c =    17.702      a.b =     0.030 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.420    MONOCLINIC I-lattice R(int) = 0.106 [   999] Vol =    983.6
Cell:    6.564   7.963  18.853   89.67   93.58   90.03    Volume:       983.62
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) = 0.081 [   761] Vol =    491.8
Cell:    6.564   7.963  10.546   68.12   75.18   89.97    Volume:       491.81
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    769    797    778      0   1172   1038   1036   1561


N (int>3sigma) =      0    447    534    483      0    732    654    653    985


Mean intensity =    0.0   31.1   36.4   32.0    0.0   33.2   32.8   35.2   34.5


Mean int/sigma =    0.0    9.5   11.2    9.8    0.0   10.2   10.3   10.6   10.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.052 [expected .968 centrosym and .736 non-centrosym]

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


 N        83    55    35
 N I>3s   49     9    28
 <I>    75.5   2.0  85.1
 <I/s>  18.6   1.4  19.9


  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    0.120      446        6.564 7.963 18.853  89.67 93.58 90.03
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.120      446        20.346 7.963 6.564  90.03 112.36 89.68
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.120      446        18.853 7.963 20.346  89.68 161.22 90.33
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.104      972        6.564 7.963 18.853  89.67 93.58 90.03
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.104      972        20.346 7.963 6.564  90.03 112.36 89.68
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.106      999        18.853 7.963 20.346  89.68 161.22 90.33

 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_7298 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333
ZERR   14.00   0.001005   0.001518   0.002526   0.0131   0.0136   0.0150
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-53-5NH295CH3\exp_7298\exp_7298.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5696 7.9549 18.8547 90.0000 93.4067 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2672,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 490
Resolution range: ( 7.349 - 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-53-5NH295CH3\exp_7298\exp_7298_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  
-----------------------------------------------------------------------------------------------------------------
     79168-     4723      281      274       102       2.7       15096.09       9.95    0.067    0.049    0.078
      4723-     1896      260      255        96       2.7        2962.86       6.21    0.128    0.096    0.159
      1896-     1122      263      257        96       2.7        1410.34       4.06    0.201    0.152    0.257
      1122-      707      268      264        96       2.8         863.86       2.78    0.280    0.210    0.353
       707-      430      259      254        96       2.6         527.79       1.90    0.347    0.268    0.446
       430-      284      262      262        96       2.7         355.71       1.36    0.438    0.332    0.569
       284-      162      282      281        96       2.9         218.82       0.93    0.558    0.394    0.718
       162-       86      283      283        96       2.9         125.74       0.57    0.722    0.515    1.118
        86-       23      276      276        96       2.9          53.87       0.26    0.922    0.656    2.239
        23-     -231      238      238        96       2.5         -25.37      -0.08    0.859    0.644    0.000
-----------------------------------------------------------------------------------------------------------------
     79168-     -231     2672     2644       966       2.7        2199.52       2.80    0.121    0.090    0.145
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      258      255       94                2.7       11578.56      7.86     0.069    0.049    0.074    0.991
  1.77- 1.40      266      258       94                2.7        3106.43      4.54     0.109    0.080    0.141    0.973
  1.40- 1.22      275      269       95                2.8        2133.40      3.46     0.129    0.095    0.157    0.980
  1.22- 1.09      268      263       97                2.7        2014.16      3.21     0.159    0.128    0.205    0.902
  1.09- 1.01      287      285       99                2.9        1179.88      2.22     0.175    0.128    0.201    0.985
  1.01- 0.95      264      262       96                2.7         820.19      2.02     0.241    0.186    0.288    0.947
  0.95- 0.91      280      279       97                2.9         469.50      1.41     0.304    0.224    0.398    0.925
  0.91- 0.86      275      274       98                2.8         481.77      1.51     0.309    0.227    0.423    0.842
  0.86- 0.83      253      253       96                2.6         312.63      1.00     0.402    0.312    0.535    0.796
  0.83- 0.80      246      246      100                2.5         262.95      0.91     0.400    0.317    0.550    0.737
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2672     2644      966                2.7        2199.52      2.80     0.121    0.090    0.145    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 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      255      108       94    87.0        2.7       11578.56     13.56     0.069    0.049    0.074    0.991
  1.77- 1.40      258      108       94    87.0        2.7        3106.43      7.76     0.109    0.080    0.141    0.973
  1.40- 1.22      269      108       95    88.0        2.8        2133.40      5.92     0.129    0.095    0.157    0.980
  1.22- 1.09      263      108       97    89.8        2.7        2014.16      5.39     0.159    0.128    0.205    0.902
  1.09- 1.01      285      108       99    91.7        2.9        1179.88      3.74     0.175    0.128    0.201    0.985
  1.01- 0.95      262      108       96    88.9        2.7         820.19      3.25     0.241    0.186    0.288    0.947
  0.95- 0.91      279      108       97    89.8        2.9         469.50      2.44     0.304    0.224    0.398    0.925
  0.91- 0.86      274      108       98    90.7        2.8         481.77      2.60     0.309    0.227    0.423    0.842
  0.86- 0.83      253      108       96    88.9        2.6         312.63      1.65     0.402    0.312    0.535    0.796
  0.83- 0.80      246      111      100    90.1        2.5         262.95      1.48     0.400    0.317    0.550    0.737
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2644     1083      966    89.2        2.7        2199.52      4.75     0.121    0.090    0.145    0.988
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7298/exp_7298_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2644 reflections on 496 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5487 reflections on 40 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4509 reflections on 40 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Data reduction ended at Thu Sep 19 12:41:15 2024
XX PMD2
Merging .rrpprof files...
Adding file exp_7298.rrpprof - 2688 reflections
2688 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\tmpmergecompl.rrpprof: 2688 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.8002
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4028 in range of which 1088 unique 
XX FINDMISSINGHKL INFO: From 2688 read reflections 2688 in range created 967 unique 
XX FINDMISSINGHKL INFO: From 1088 theoretical reflections 121 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.89
PROFFITMERGECOMPLETNESS FINISHED
Merging .rrpprof files...
Adding file exp_7298.rrpprof - 2688 reflections
Adding file exp_7294.rrpprof - 2629 reflections
5317 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\tmpmergecompl.rrpprof

PROFFITMERGECOMPLETNESS START
PROFFITMERGECOMPLETNESS INFO: Reading D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\tmpmergecompl.rrpprof: 5317 read
PROFFITMERGECOMPLETNESS INFO: dmin found from data 0.7971
PROFFITMERGECOMPLETNESS INFO: Computing HKLMaxStrategy, hmin: -8, hmax: 8, kmin: -9, kmax: 9, lmin: -23, lmax: 23
PROFFITMERGECOMPLETNESS INFO: Allocating lauegroup 2, friedelmate 1
XX FINDMISSINGHKL INFO: Creating theory unique set: 4070 in range of which 1100 unique 
XX FINDMISSINGHKL INFO: From 5317 read reflections 5317 in range created 1051 unique 
XX FINDMISSINGHKL INFO: From 1100 theoretical reflections 49 were found missing 
PROFFITMERGECOMPLETNESS INFO: Computed completeness: 0.96
PROFFITMERGECOMPLETNESS FINISHED
PROFFITMERGE: Number of files to merge: 2.
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.rrpprof
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7294\exp_7294.rrpprof
5317 reflections saved to the file exp_7298_7294.rrpprof
DIR INFO: creating D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\merged_exp_7298_7294\ 
? No *.dat files in the directory D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_*.dat!
Start settings for finalizer2, chemical formula from:
D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_sample.ini
Al C H N O
AC6 unit cell: 6.56450 7.96332 18.85322 89.66900 93.57621 90.03333
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294
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-53-5NH295CH3\exp_7298\exp_7298_7294.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.errmod)
Run 1 Omega scan: (-62.000 - 62.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 2 Omega scan: (-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)
9 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-248.0000 max=27856.0000
PROFFIT INFO: signal sum lp corr: min=-1.0423 max=163.3145
PROFFIT INFO: background sum: min=9.0000 max=15900.0000
PROFFIT INFO: background sum sig2: min=50.0000 max=12164.0000
PROFFIT INFO: num of signal pixels: min=50 max=376
PROFFIT INFO: Inet: min=-809.6520 max=163314.4844
PROFFIT INFO: sig(Inet): min=12.1982 max=1053.2124
PROFFIT INFO: Inet/sig(Inet): min=-2.66 max=155.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      661    1353    2018    2453    2819    3606    4162    4526    4684    4729    4736
Percent     14.0    28.6    42.6    51.8    59.5    76.1    87.9    95.6    98.9    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5317    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         5317    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    163314-      6043           473         17022.48          37.23     100.00
      6010-      2396           473          3775.45          13.60     100.00
      2395-      1362           473          1804.30           7.87     100.00
      1361-       831           473          1071.48           5.34      95.14
       829-       526           473           664.00           3.52      68.71
       525-       323           473           414.62           2.33      14.80
       323-       184           473           251.66           1.61       3.17
       184-        68           473           123.49           0.88       0.85
        68-       -50           473            12.19           0.08       0.00
       -50-      -810           479          -157.23          -0.89       0.00
------------------------------------------------------------------------------------
    163314-      -810          4736          2494.88           7.15      48.21
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.81           473         11855.35          28.44       83.93
      1.81-      1.45           473          2963.92           9.72       70.61
      1.45-      1.25           473          2900.18           8.47       62.37
      1.25-      1.13           473          2291.50           6.61       56.03
      1.13-      1.05           473          1797.84           5.17       52.85
      1.05-      0.99           473          1150.58           3.90       41.01
      0.99-      0.94           473           680.87           3.04       40.38
      0.94-      0.90           473           479.99           2.26       27.27
      0.90-      0.87           473           503.07           2.33       29.60
      0.87-      0.84           479           352.66           1.61       18.37
------------------------------------------------------------------------------------
      7.33-      0.84          4736          2494.88           7.15       48.21
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscale.dat
Started at Thu Sep 19 12:47:52 2024
Sorting 4736 observations
234 unique observations with >     7.00 F2/sig(F2)
4736 observations in 2 runs
Run #  start #  end #  total #
    1       2     493     492
    2       1     478     970
Total number of frames 970
Maximum number of 234 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
4736 observations in 2 runs
Run #  start #  end #  total #
    1       0      98      99
    2       0      95     195
Total number of frames 195
1270 observations >     7.00 F2/sig(F2)
1270 observations in 2 runs
Run #  start #  end #  total #
    1       0      98      99
    2       0      95     195
Total number of frames 195
Frame #185 of 195 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 1270 removed 72 = 1198, unique = 276)
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)
 
1198 observations in 2 runs
Run #  start #  end #  total #
    1       0      98      99
    2       0      95     195
Total number of frames 195
Frame #185 of 195 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
276 unique data precomputed (should be 276)
276 unique data with 1198 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 1198 removed 0 = 1198, unique = 276)
276 unique data precomputed (should be 276)
276 unique data with 1198 observations
RMS deviation of equivalent data = 0.20718
Rint = 0.17790
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15398,  wR=   0.18921
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.12527,  wR=   0.15705,  Acormin=0.512,  Acormax=0.794, Acor_av=0.669
 F test:    Probability=1.000, F=     1.503
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12527,  wR=   0.15708,  Acormin=0.508,  Acormax=0.793, Acor_av=0.669
 F test:    Probability=1.000, F=     1.498
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11549,  wR=   0.14277,  Acormin=0.400,  Acormax=0.978, Acor_av=0.694
 F test:    Probability=1.000, F=     1.751
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11539,  wR=   0.14248,  Acormin=0.406,  Acormax=0.988, Acor_av=0.694
 F test:    Probability=1.000, F=     1.748
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11324,  wR=   0.14114,  Acormin=0.404,  Acormax=1.006, Acor_av=0.699
 F test:    Probability=1.000, F=     1.801
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10483,  wR=   0.13023,  Acormin=0.472,  Acormax=1.092, Acor_av=0.731
 F test:    Probability=0.988, F=     1.163
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10474,  wR=   0.12999,  Acormin=0.465,  Acormax=1.100, Acor_av=0.732
 F test:    Probability=0.000, F=     0.998
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10354,  wR=   0.12865,  Acormin=0.470,  Acormax=1.118, Acor_av=0.739
 F test:    Probability=0.579, F=     1.014
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09876,  wR=   0.12346,  Acormin=0.409,  Acormax=1.246, Acor_av=0.750
 F test:    Probability=0.921, F=     1.100
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.09973,  wR=   0.12586,  Acormin=0.453,  Acormax=1.289, Acor_av=0.745
 F test:    Probability=0.883, F=     1.084
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09978,  wR=   0.12586,  Acormin=0.452,  Acormax=1.288, Acor_av=0.745
 F test:    Probability=0.870, F=     1.079
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09812,  wR=   0.12416,  Acormin=0.456,  Acormax=1.184, Acor_av=0.751
 F test:    Probability=0.933, F=     1.107
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09524,  wR=   0.11961,  Acormin=0.433,  Acormax=1.247, Acor_av=0.761
 F test:    Probability=0.985, F=     1.160
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10320,  wR=   0.12215,  Acormin=-0.089,  Acormax=1.365, Acor_av=0.776
 F test:    Probability=0.000, F=     0.837

Final absorption model (ne=8, no=5):
   Rint=   0.09524, Acormin=0.433, Acormax=1.247, Acor_av=0.761

Combined refinement in use
Rint:    0.23144
There are 194 active scales (one needs to be fixed)
Refinement control: frame scale #86 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 5 (65 parameters)
Refinement control: 258 pars with 33411 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.20718
Using Levenberg-Marquardt:    0.00010
New wR=   0.10838
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09461
Rint for all data:        0.23144 with corrections    0.15636
0 observations identified as outliers and rejected
Cycle 2
wR=   0.10838
Using Levenberg-Marquardt:    0.00001
New wR=   0.10940
Using Levenberg-Marquardt:    0.00010
New wR=   0.10858
Using Levenberg-Marquardt:    0.00100
New wR=   0.10600
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09407
Rint for all data:        0.23144 with corrections    0.16448
0 observations identified as outliers and rejected
Cycle 3
wR=   0.10600
Using Levenberg-Marquardt:    0.00010
New wR=   0.10441
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09193
Rint for all data:        0.23144 with corrections    0.15572
0 observations identified as outliers and rejected
Cycle 4
wR=   0.10441
Using Levenberg-Marquardt:    0.00001
New wR=   0.10436
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09242
Rint for all data:        0.23144 with corrections    0.15636
Final wR=   0.10436
Final frame scales: Min=  0.9333 Max=  1.4704
Absorption correction factors out of range!
Negative absorption correction factors! Trying with lower orders of spherical harmonics
There are 194 active scales (one needs to be fixed)
Refinement control: frame scale #86 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 3 (54 parameters)
Refinement control: 247 pars with 30628 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.25010
Using Levenberg-Marquardt:    0.00010
New wR=   0.12552
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.10379
Rint for all data:        0.23144 with corrections    0.16415
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12552
Using Levenberg-Marquardt:    0.00001
New wR=   0.12354
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.11185
Rint for all data:        0.23144 with corrections    0.17086
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12354
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.15015
Using Levenberg-Marquardt:    0.10000
New wR=   0.10992
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09844
Rint for all data:        0.23144 with corrections    0.15905
0 observations identified as outliers and rejected
Cycle 4
wR=   0.10992
Using Levenberg-Marquardt:    0.01000
New wR=   0.10938
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09740
Rint for all data:        0.23144 with corrections    0.15831
0 observations identified as outliers and rejected
Cycle 5
wR=   0.10938
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.10865
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09691
Rint for all data:        0.23144 with corrections    0.15793
0 observations identified as outliers and rejected
Final wR=   0.10865
Final frame scales: Min=  0.9752 Max=  1.5775
Final absorption correction factors: Amin=  0.1200 Amax=  1.3282
PROFFIT INFO: Inet (after scale3 abspack): min=-876.2874 max=94881.8984
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=13.9536 max=1283.3997

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/494
4736 reflections read from tmp file
70 reflections are rejected (66 as outliers, 4 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    105     40    291     25    291     35    132

Initial Chi^2=   2.05776
Cycle 1, Chi^2=   0.97492
Current error model SIG(F2)^2 =   2.11*(I_RAW + I_BACK)+(0.13649*<F2>)^2
Cycle 2, Chi^2=   0.99999
Current error model SIG(F2)^2 =   2.10*(I_RAW + I_BACK)+(0.12901*<F2>)^2
Cycle 3, Chi^2=   1.00045
Current error model SIG(F2)^2 =   2.12*(I_RAW + I_BACK)+(0.12597*<F2>)^2
Cycle 4, Chi^2=   1.00028
Current error model SIG(F2)^2 =   2.13*(I_RAW + I_BACK)+(0.12438*<F2>)^2
Cycle 5, Chi^2=   1.00015
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.12354*<F2>)^2
Cycle 6, Chi^2=   1.00008
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.12310*<F2>)^2
Final Chi^2=   1.00008
Final error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.12310*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     94882-      5838           473         16112.68           7.68      99.79
      5824-      2202           473          3585.83           5.99      99.58
      2200-      1322           473          1702.80           4.41      89.01
      1321-       804           473          1042.82           3.24      60.89
       803-       508           473           645.03           2.27      11.84
       508-       312           473           406.12           1.58       1.48
       311-       178           473           244.75           1.09       0.85
       177-        65           473           120.32           0.60       0.21
        64-       -48           473            11.78           0.06       0.00
       -48-      -876           479          -161.95          -0.51       0.00
------------------------------------------------------------------------------------
     94882-      -876          4736          2367.81           2.64      36.32
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.81           473         11355.56           5.83       80.76
      1.81-      1.45           473          2788.99           3.89       56.24
      1.45-      1.25           473          2764.22           3.45       49.68
      1.25-      1.13           473          2163.80           2.95       43.34
      1.13-      1.05           473          1642.12           2.54       37.42
      1.05-      0.99           473          1084.17           2.04       28.54
      0.99-      0.94           473           641.44           1.81       23.68
      0.94-      0.90           473           454.37           1.38       18.18
      0.90-      0.87           473           470.62           1.44       16.49
      0.87-      0.84           479           338.53           1.06        9.19
------------------------------------------------------------------------------------
      7.33-      0.84          4736          2367.81           2.64       36.32
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.81           473         11355.56           5.83       80.76
      7.33-      1.45           946          7072.27           4.86       68.50
      7.33-      1.25          1419          5636.26           4.39       62.23
      7.33-      1.13          1892          4768.14           4.03       57.51
      7.33-      1.05          2365          4142.94           3.73       53.49
      7.33-      0.99          2838          3633.14           3.45       49.33
      7.33-      0.94          3311          3205.76           3.21       45.67
      7.33-      0.90          3784          2861.83           2.98       42.23
      7.33-      0.87          4257          2596.14           2.81       39.37
      7.33-      0.84          4736          2367.81           2.64       36.32
------------------------------------------------------------------------------------
      7.33-      0.84          4736          2367.81           2.64       36.32
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:94881.898,used system gain:1.0)!

Without outlier rejection...
Rint      0.158; Rsigma      0.212:  data 4736  -> merged 923
With outlier rejection (microED)...
Rint      0.144; Rsigma      0.213:  data 4677  -> merged 923
Rejected total: 59, method 'ADD' 55, method 'SUB' 4

Completeness
direct cell (a, b, c) = (6.570, 7.955, 18.855), (alpha, beta, gamma) = (90.000, 93.407, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837098, 7.327313


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

   range              data     theory  redun    '%'       total
  18.82 -    1.89       89       95     4.80    93.68      427
   1.88 -    1.47       91       95     4.97    95.79      452
   1.46 -    1.27       91       95     4.86    95.79      442
   1.27 -    1.15       92       95     5.15    96.84      474
   1.14 -    1.06       93       95     5.11    97.89      475
   1.06 -    1.00       91       95     5.34    95.79      486
   1.00 -    0.95       93       95     4.99    97.89      464
   0.95 -    0.90       92       95     5.27    96.84      485
   0.90 -    0.87       92       95     5.12    96.84      471
   0.87 -    0.84      100      104     5.03    96.15      503
 ---------------------------------------------------------------
  18.82 -    0.84      924      959     5.06    96.35     4679
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:47:52 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: 

   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333 

    4677 Reflections read from file exp_7298_7294.hkl

    2901 Reflections used for space-group determination (up to diffraction limit of 0.98A); mean (I/sigma) =   10.05


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


N (total) =           0   1419   1470   1455      0   2172   1922   1907   2901


N (int>3sigma) =      0    769    935    850      0   1277   1132   1150   1724


Mean intensity =    0.0   37.6   38.9   33.8    0.0   36.8   34.2   38.2   37.1


Mean int/sigma =    0.0    9.7   10.9    9.4    0.0   10.0    9.8   10.3   10.0

Lattice type: I chosen          Volume:       983.62

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

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:       6.564    7.963   10.546   68.12   75.18   89.97 

Niggli form:     a.a =    43.093      b.b =    63.414      c.c =   111.209
                 b.c =    31.289      a.c =    17.702      a.b =     0.030 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.420    MONOCLINIC I-lattice R(int) = 0.203 [  2325] Vol =    983.6
Cell:    6.564   7.963  18.853   89.67   93.58   90.03    Volume:       983.62
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) = 0.160 [  1944] Vol =    491.8
Cell:    6.564   7.963  10.546   68.12   75.18   89.97    Volume:       491.81
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   1419   1470   1455      0   2172   1922   1907   2901


N (int>3sigma) =      0    769    935    850      0   1277   1132   1150   1724


Mean intensity =    0.0   37.6   38.9   33.8    0.0   36.8   34.2   38.2   37.1


Mean int/sigma =    0.0    9.7   10.9    9.4    0.0   10.0    9.8   10.3   10.0


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.113 [expected .968 centrosym and .736 non-centrosym]

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


 N       115   134    65
 N I>3s   72     7    47
 <I>    69.7   0.9 118.7
 <I/s>  19.3   0.4  22.4


  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    0.200     1705        6.564 7.963 18.853  89.67 93.58 90.03
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.200     1705        20.346 7.963 6.564  90.03 112.36 89.68
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.200     1755        18.853 7.963 20.346  89.68 161.22 90.33
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.202     2233        6.564 7.963 18.853  89.67 93.58 90.03
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.202     2233        20.346 7.963 6.564  90.03 112.36 89.68
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.203     2325        18.853 7.963 20.346  89.68 161.22 90.33

 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_7298_7294 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333
ZERR   14.00   0.001005   0.001518   0.002526   0.0131   0.0136   0.0150
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-53-5NH295CH3\exp_7298\exp_7298_7294.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5696 7.9549 18.8547 90.0000 93.4067 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 4736,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 965
Resolution range: ( 7.349 - 0.836)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_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  
-----------------------------------------------------------------------------------------------------------------
     87085-     5372      486      482        95       5.1       15819.78       7.53    0.083    0.041    0.090
      5372-     2079      487      476        92       5.2        3355.39       5.68    0.147    0.069    0.162
      2079-     1191      523      515        92       5.6        1534.66       4.01    0.208    0.096    0.233
      1191-      746      478      466        92       5.1         914.18       2.91    0.299    0.144    0.333
       746-      455      467      455        92       4.9         566.93       2.03    0.394    0.194    0.445
       455-      294      467      460        92       5.0         351.07       1.34    0.520    0.259    0.622
       294-      174      472      468        92       5.1         221.21       0.91    0.651    0.310    0.797
       174-       94      465      465        92       5.1         127.77       0.58    0.816    0.388    1.195
        94-       22      462      462        92       5.0          60.75       0.29    0.952    0.462    2.656
        22-     -220      429      428        92       4.7         -37.03      -0.06    0.940    0.470    0.000
-----------------------------------------------------------------------------------------------------------------
     87085-     -220     4736     4677       923       5.1        2359.05       2.58    0.144    0.070    0.158
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.88      442      433       89                4.9       11895.90      5.79     0.087    0.043    0.096    0.991
  1.88- 1.46      460      448       91                4.9        3020.48      3.95     0.128    0.062    0.144    0.990
  1.46- 1.27      453      442       91                4.9        3012.26      3.63     0.143    0.069    0.153    0.985
  1.27- 1.14      483      476       92                5.2        2006.48      2.73     0.151    0.074    0.152    0.993
  1.14- 1.06      477      471       93                5.1        1728.49      2.58     0.185    0.090    0.208    0.979
  1.06- 1.00      495      492       91                5.4        1089.31      2.08     0.222    0.102    0.259    0.982
  1.00- 0.94      463      460       93                4.9         646.30      1.82     0.312    0.155    0.399    0.932
  0.94- 0.90      489      487       92                5.3         421.77      1.27     0.399    0.186    0.509    0.925
  0.90- 0.87      473      469       92                5.1         488.79      1.51     0.374    0.178    0.480    0.895
  0.87- 0.84      501      499       99                5.0         321.95      1.01     0.470    0.233    0.587    0.795
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.84     4736     4677      923                5.1        2359.05      2.58     0.144    0.070    0.158    0.992
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.88      433       95       89    93.7        4.9       11895.90     13.40     0.087    0.043    0.096    0.991
  1.88- 1.46      448       95       91    95.8        4.9        3020.48      9.01     0.128    0.062    0.144    0.990
  1.46- 1.27      442       95       91    95.8        4.9        3012.26      8.18     0.143    0.069    0.153    0.985
  1.27- 1.14      476       95       92    96.8        5.2        2006.48      6.23     0.151    0.074    0.152    0.993
  1.14- 1.06      471       95       93    97.9        5.1        1728.49      5.88     0.185    0.090    0.208    0.979
  1.06- 1.00      492       95       91    95.8        5.4        1089.31      4.80     0.222    0.102    0.259    0.982
  1.00- 0.94      460       95       93    97.9        4.9         646.30      3.95     0.312    0.155    0.399    0.932
  0.94- 0.90      487       95       92    96.8        5.3         421.77      2.90     0.399    0.186    0.509    0.925
  0.90- 0.87      469       95       92    96.8        5.1         488.79      3.45     0.374    0.178    0.480    0.895
  0.87- 0.84      499      103       99    96.1        5.0         321.95      2.18     0.470    0.233    0.587    0.795
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.84     4677      958      923    96.3        5.1        2359.05      5.88     0.144    0.070    0.158    0.992
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_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:
      -0.001477    0.001359    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002224   -0.002524    0.000156   (  0.000000    0.000001    0.000000 )
       0.002748   -0.001311    0.000807   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001477    0.001359    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002224   -0.002524    0.000156   (  0.000000    0.000001    0.000000 )
       0.002748   -0.001311    0.000807   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5645(10)  7.9633(15) 18.853(2)        
      89.669(13)  93.576(14)  90.033(15) 
      V = 983.6(3) 
    unit cell:
       6.5696(12)  7.955(3) 18.855(7)       
      90.0        93.41(2)  90.0      
      V = 983.6(5) 
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): 0.00104
Absorption coefficient updated to (mm-1): 0.01454
***************************************************************************************

Run 1 Omega scan: (-62.000 - 62.000,496 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
Run 2 Omega scan: (-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)
9 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-248.0000 max=27856.0000
PROFFIT INFO: signal sum lp corr: min=-1.0423 max=163.3145
PROFFIT INFO: background sum: min=9.0000 max=15900.0000
PROFFIT INFO: background sum sig2: min=50.0000 max=12164.0000
PROFFIT INFO: num of signal pixels: min=50 max=376
PROFFIT INFO: Inet: min=-809.6520 max=163314.4844
PROFFIT INFO: sig(Inet): min=12.1982 max=1053.2124
PROFFIT INFO: Inet/sig(Inet): min=-2.66 max=155.06
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1322    2706    4036    4906    5638    7212    8324    9052    9368    9458    9472
Percent     14.0    28.6    42.6    51.8    59.5    76.1    87.9    95.6    98.9    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5317    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         5317    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    163314-      6043           473         17022.48          37.23     100.00
      6010-      2396           473          3775.45          13.60     100.00
      2395-      1362           473          1804.30           7.87     100.00
      1361-       831           473          1071.48           5.34      95.14
       829-       526           473           664.00           3.52      68.71
       525-       323           473           414.62           2.33      14.80
       323-       184           473           251.66           1.61       3.17
       184-        68           473           123.49           0.88       0.85
        68-       -50           473            12.19           0.08       0.00
       -50-      -810           479          -157.23          -0.89       0.00
------------------------------------------------------------------------------------
    163314-      -810          4736          2494.88           7.15      48.21
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.81           473         11855.35          28.44       83.93
      1.81-      1.45           473          2963.92           9.72       70.61
      1.45-      1.25           473          2900.18           8.47       62.37
      1.25-      1.13           473          2291.50           6.61       56.03
      1.13-      1.05           473          1797.84           5.17       52.85
      1.05-      0.99           473          1150.58           3.90       41.01
      0.99-      0.94           473           680.87           3.04       40.38
      0.94-      0.90           473           479.99           2.26       27.27
      0.90-      0.87           473           503.07           2.33       29.60
      0.87-      0.84           479           352.66           1.61       18.37
------------------------------------------------------------------------------------
      7.33-      0.84          4736          2494.88           7.15       48.21
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_7294_absscale.dat
Started at Thu Sep 19 12:47:55 2024
Sorting 4736 observations
234 unique observations with >     7.00 F2/sig(F2)
4736 observations in 2 runs
Run #  start #  end #  total #
    1       2     493     492
    2       1     478     970
Total number of frames 970
Maximum number of 234 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
4736 observations in 2 runs
Run #  start #  end #  total #
    1       0      98      99
    2       0      95     195
Total number of frames 195
1270 observations >     7.00 F2/sig(F2)
1270 observations in 2 runs
Run #  start #  end #  total #
    1       0      98      99
    2       0      95     195
Total number of frames 195
Frame #185 of 195 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 1270 removed 72 = 1198, unique = 276)
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)
 
1198 observations in 2 runs
Run #  start #  end #  total #
    1       0      98      99
    2       0      95     195
Total number of frames 195
Frame #185 of 195 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
276 unique data precomputed (should be 276)
276 unique data with 1198 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 1198 removed 0 = 1198, unique = 276)
276 unique data precomputed (should be 276)
276 unique data with 1198 observations
RMS deviation of equivalent data = 0.20718
Rint = 0.17790
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15398,  wR=   0.18921
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.12527,  wR=   0.15705,  Acormin=0.512,  Acormax=0.794, Acor_av=0.669
 F test:    Probability=1.000, F=     1.503
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12527,  wR=   0.15708,  Acormin=0.508,  Acormax=0.793, Acor_av=0.669
 F test:    Probability=1.000, F=     1.498
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11549,  wR=   0.14277,  Acormin=0.400,  Acormax=0.978, Acor_av=0.694
 F test:    Probability=1.000, F=     1.751
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11539,  wR=   0.14248,  Acormin=0.406,  Acormax=0.988, Acor_av=0.694
 F test:    Probability=1.000, F=     1.748
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11324,  wR=   0.14114,  Acormin=0.404,  Acormax=1.006, Acor_av=0.699
 F test:    Probability=1.000, F=     1.801
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10483,  wR=   0.13023,  Acormin=0.472,  Acormax=1.092, Acor_av=0.731
 F test:    Probability=0.988, F=     1.163
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10474,  wR=   0.12999,  Acormin=0.465,  Acormax=1.100, Acor_av=0.732
 F test:    Probability=0.000, F=     0.998
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10354,  wR=   0.12865,  Acormin=0.470,  Acormax=1.118, Acor_av=0.739
 F test:    Probability=0.579, F=     1.014
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09876,  wR=   0.12346,  Acormin=0.409,  Acormax=1.246, Acor_av=0.750
 F test:    Probability=0.921, F=     1.100
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.09973,  wR=   0.12586,  Acormin=0.453,  Acormax=1.289, Acor_av=0.745
 F test:    Probability=0.883, F=     1.084
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09978,  wR=   0.12586,  Acormin=0.452,  Acormax=1.288, Acor_av=0.745
 F test:    Probability=0.870, F=     1.079
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09812,  wR=   0.12416,  Acormin=0.456,  Acormax=1.184, Acor_av=0.751
 F test:    Probability=0.933, F=     1.107
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09524,  wR=   0.11961,  Acormin=0.433,  Acormax=1.247, Acor_av=0.761
 F test:    Probability=0.985, F=     1.160
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10320,  wR=   0.12215,  Acormin=-0.089,  Acormax=1.365, Acor_av=0.776
 F test:    Probability=0.000, F=     0.837

Final absorption model (ne=8, no=5):
   Rint=   0.09524, Acormin=0.433, Acormax=1.247, Acor_av=0.761

Combined refinement in use
Rint:    0.23144
There are 194 active scales (one needs to be fixed)
Refinement control: frame scale #86 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 5 (65 parameters)
Refinement control: 258 pars with 33411 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.20718
Using Levenberg-Marquardt:    0.00010
New wR=   0.10838
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09461
Rint for all data:        0.23144 with corrections    0.15636
0 observations identified as outliers and rejected
Cycle 2
wR=   0.10838
Using Levenberg-Marquardt:    0.00001
New wR=   0.10940
Using Levenberg-Marquardt:    0.00010
New wR=   0.10858
Using Levenberg-Marquardt:    0.00100
New wR=   0.10600
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09407
Rint for all data:        0.23144 with corrections    0.16448
0 observations identified as outliers and rejected
Cycle 3
wR=   0.10600
Using Levenberg-Marquardt:    0.00010
New wR=   0.10441
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09193
Rint for all data:        0.23144 with corrections    0.15572
0 observations identified as outliers and rejected
Cycle 4
wR=   0.10441
Using Levenberg-Marquardt:    0.00001
New wR=   0.10436
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09242
Rint for all data:        0.23144 with corrections    0.15636
Final wR=   0.10436
Final frame scales: Min=  0.9333 Max=  1.4704
Absorption correction factors out of range!
Negative absorption correction factors! Trying with lower orders of spherical harmonics
There are 194 active scales (one needs to be fixed)
Refinement control: frame scale #86 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 8, max odd order: 3 (54 parameters)
Refinement control: 247 pars with 30628 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.25010
Using Levenberg-Marquardt:    0.00010
New wR=   0.12552
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.10379
Rint for all data:        0.23144 with corrections    0.16415
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12552
Using Levenberg-Marquardt:    0.00001
New wR=   0.12354
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.11185
Rint for all data:        0.23144 with corrections    0.17086
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12354
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.15015
Using Levenberg-Marquardt:    0.10000
New wR=   0.10992
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09844
Rint for all data:        0.23144 with corrections    0.15905
0 observations identified as outliers and rejected
Cycle 4
wR=   0.10992
Using Levenberg-Marquardt:    0.01000
New wR=   0.10938
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09740
Rint for all data:        0.23144 with corrections    0.15830
0 observations identified as outliers and rejected
Cycle 5
wR=   0.10938
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.10865
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17790 with corrections    0.09691
Rint for all data:        0.23144 with corrections    0.15793
0 observations identified as outliers and rejected
Final wR=   0.10865
Final frame scales: Min=  0.9752 Max=  1.5775
Final absorption correction factors: Amin=  0.1200 Amax=  1.3282
PROFFIT INFO: Inet (after scale3 abspack): min=-876.2874 max=94881.8984
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=13.9536 max=1283.3997

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/2 frame:2/494
4736 reflections read from tmp file
70 reflections are rejected (66 as outliers, 4 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0    105     40    291     25    291     35    132

Initial Chi^2=   2.05776
Cycle 1, Chi^2=   0.97492
Current error model SIG(F2)^2 =   2.11*(I_RAW + I_BACK)+(0.13649*<F2>)^2
Cycle 2, Chi^2=   0.99999
Current error model SIG(F2)^2 =   2.10*(I_RAW + I_BACK)+(0.12901*<F2>)^2
Cycle 3, Chi^2=   1.00045
Current error model SIG(F2)^2 =   2.12*(I_RAW + I_BACK)+(0.12597*<F2>)^2
Cycle 4, Chi^2=   1.00028
Current error model SIG(F2)^2 =   2.13*(I_RAW + I_BACK)+(0.12438*<F2>)^2
Cycle 5, Chi^2=   1.00015
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.12354*<F2>)^2
Cycle 6, Chi^2=   1.00008
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.12310*<F2>)^2
Final Chi^2=   1.00008
Final error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.12310*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     94882-      5838           473         16112.68           7.68      99.79
      5824-      2202           473          3585.83           5.99      99.58
      2200-      1322           473          1702.80           4.41      89.01
      1321-       804           473          1042.82           3.24      60.89
       803-       508           473           645.03           2.27      11.84
       508-       312           473           406.12           1.58       1.48
       311-       178           473           244.75           1.09       0.85
       177-        65           473           120.32           0.60       0.21
        64-       -48           473            11.78           0.06       0.00
       -48-      -876           479          -161.95          -0.51       0.00
------------------------------------------------------------------------------------
     94882-      -876          4736          2367.81           2.64      36.32
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.81           473         11355.56           5.83       80.76
      1.81-      1.45           473          2788.99           3.89       56.24
      1.45-      1.25           473          2764.22           3.45       49.68
      1.25-      1.13           473          2163.80           2.95       43.34
      1.13-      1.05           473          1642.12           2.54       37.42
      1.05-      0.99           473          1084.17           2.04       28.54
      0.99-      0.94           473           641.44           1.81       23.68
      0.94-      0.90           473           454.37           1.38       18.18
      0.90-      0.87           473           470.62           1.44       16.49
      0.87-      0.84           479           338.53           1.06        9.19
------------------------------------------------------------------------------------
      7.33-      0.84          4736          2367.81           2.64       36.32
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.81           473         11355.56           5.83       80.76
      7.33-      1.45           946          7072.27           4.86       68.50
      7.33-      1.25          1419          5636.26           4.39       62.23
      7.33-      1.13          1892          4768.14           4.03       57.51
      7.33-      1.05          2365          4142.94           3.73       53.49
      7.33-      0.99          2838          3633.14           3.45       49.33
      7.33-      0.94          3311          3205.76           3.21       45.67
      7.33-      0.90          3784          2861.83           2.98       42.23
      7.33-      0.87          4257          2596.14           2.81       39.37
      7.33-      0.84          4736          2367.81           2.64       36.32
------------------------------------------------------------------------------------
      7.33-      0.84          4736          2367.81           2.64       36.32
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:94881.898,used system gain:1.0)!

Without outlier rejection...
Rint      0.158; Rsigma      0.212:  data 4736  -> merged 923
With outlier rejection (microED)...
Rint      0.144; Rsigma      0.213:  data 4677  -> merged 923
Rejected total: 59, method 'ADD' 55, method 'SUB' 4

Completeness
direct cell (a, b, c) = (6.570, 7.955, 18.855), (alpha, beta, gamma) = (90.000, 93.407, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.837098, 7.327313


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

   range              data     theory  redun    '%'       total
  18.82 -    1.89       89       95     4.80    93.68      427
   1.88 -    1.47       91       95     4.97    95.79      452
   1.46 -    1.27       91       95     4.86    95.79      442
   1.27 -    1.15       92       95     5.15    96.84      474
   1.14 -    1.06       93       95     5.11    97.89      475
   1.06 -    1.00       91       95     5.34    95.79      486
   1.00 -    0.95       93       95     4.99    97.89      464
   0.95 -    0.90       92       95     5.27    96.84      485
   0.90 -    0.87       92       95     5.12    96.84      471
   0.87 -    0.84      100      104     5.03    96.15      503
 ---------------------------------------------------------------
  18.82 -    0.84      924      959     5.06    96.35     4679
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:47:52 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: 

   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333 

    4677 Reflections read from file exp_7298_7294.hkl

    2901 Reflections used for space-group determination (up to diffraction limit of 0.98A); mean (I/sigma) =   10.05


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


N (total) =           0   1419   1470   1455      0   2172   1922   1907   2901


N (int>3sigma) =      0    769    935    850      0   1277   1132   1150   1724


Mean intensity =    0.0   37.6   38.9   33.8    0.0   36.8   34.2   38.2   37.1


Mean int/sigma =    0.0    9.7   10.9    9.4    0.0   10.0    9.8   10.3   10.0

Lattice type: I chosen          Volume:       983.62

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

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:       6.564    7.963   10.546   68.12   75.18   89.97 

Niggli form:     a.a =    43.093      b.b =    63.414      c.c =   111.209
                 b.c =    31.289      a.c =    17.702      a.b =     0.030 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.420    MONOCLINIC I-lattice R(int) = 0.203 [  2325] Vol =    983.6
Cell:    6.564   7.963  18.853   89.67   93.58   90.03    Volume:       983.62
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) = 0.160 [  1944] Vol =    491.8
Cell:    6.564   7.963  10.546   68.12   75.18   89.97    Volume:       491.81
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   1419   1470   1455      0   2172   1922   1907   2901


N (int>3sigma) =      0    769    935    850      0   1277   1132   1150   1724


Mean intensity =    0.0   37.6   38.9   33.8    0.0   36.8   34.2   38.2   37.1


Mean int/sigma =    0.0    9.7   10.9    9.4    0.0   10.0    9.8   10.3   10.0


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.113 [expected .968 centrosym and .736 non-centrosym]

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


 N       115   134    65
 N I>3s   72     7    47
 <I>    69.7   0.9 118.7
 <I/s>  19.3   0.4  22.4


  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    0.200     1705        6.564 7.963 18.853  89.67 93.58 90.03
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.200     1705        20.346 7.963 6.564  90.03 112.36 89.68
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.200     1755        18.853 7.963 20.346  89.68 161.22 90.33
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.202     2233        6.564 7.963 18.853  89.67 93.58 90.03
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.202     2233        20.346 7.963 6.564  90.03 112.36 89.68
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.203     2325        18.853 7.963 20.346  89.68 161.22 90.33

 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_7298_7294 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564496   7.963321  18.853215  89.6690  93.5762  90.0333
ZERR   14.00   0.001005   0.001518   0.002526   0.0131   0.0136   0.0150
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-53-5NH295CH3\exp_7298\exp_7298_7294.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_7294.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5696 7.9549 18.8547 90.0000 93.4067 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 4736,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 965
Resolution range: ( 7.349 - 0.836)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_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  
-----------------------------------------------------------------------------------------------------------------
     87085-     5372      486      482        95       5.1       15819.78       7.53    0.083    0.041    0.090
      5372-     2079      487      476        92       5.2        3355.39       5.68    0.147    0.069    0.162
      2079-     1191      523      515        92       5.6        1534.66       4.01    0.208    0.096    0.233
      1191-      746      478      466        92       5.1         914.18       2.91    0.299    0.144    0.333
       746-      455      467      455        92       4.9         566.93       2.03    0.394    0.194    0.445
       455-      294      467      460        92       5.0         351.07       1.34    0.520    0.259    0.622
       294-      174      472      468        92       5.1         221.21       0.91    0.651    0.310    0.797
       174-       94      465      465        92       5.1         127.77       0.58    0.816    0.388    1.195
        94-       22      462      462        92       5.0          60.75       0.29    0.952    0.462    2.656
        22-     -220      429      428        92       4.7         -37.03      -0.06    0.940    0.470    0.000
-----------------------------------------------------------------------------------------------------------------
     87085-     -220     4736     4677       923       5.1        2359.05       2.58    0.144    0.070    0.158
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.88      442      433       89                4.9       11895.90      5.79     0.087    0.043    0.096    0.991
  1.88- 1.46      460      448       91                4.9        3020.48      3.95     0.128    0.062    0.144    0.990
  1.46- 1.27      453      442       91                4.9        3012.26      3.63     0.143    0.069    0.153    0.985
  1.27- 1.14      483      476       92                5.2        2006.48      2.73     0.151    0.074    0.152    0.993
  1.14- 1.06      477      471       93                5.1        1728.49      2.58     0.185    0.090    0.208    0.979
  1.06- 1.00      495      492       91                5.4        1089.31      2.08     0.222    0.102    0.259    0.982
  1.00- 0.94      463      460       93                4.9         646.30      1.82     0.312    0.155    0.399    0.932
  0.94- 0.90      489      487       92                5.3         421.77      1.27     0.399    0.186    0.509    0.925
  0.90- 0.87      473      469       92                5.1         488.79      1.51     0.374    0.178    0.480    0.895
  0.87- 0.84      501      499       99                5.0         321.95      1.01     0.470    0.233    0.587    0.795
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.84     4736     4677      923                5.1        2359.05      2.58     0.144    0.070    0.158    0.992
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.88      433       95       89    93.7        4.9       11895.90     13.40     0.087    0.043    0.096    0.991
  1.88- 1.46      448       95       91    95.8        4.9        3020.48      9.01     0.128    0.062    0.144    0.990
  1.46- 1.27      442       95       91    95.8        4.9        3012.26      8.18     0.143    0.069    0.153    0.985
  1.27- 1.14      476       95       92    96.8        5.2        2006.48      6.23     0.151    0.074    0.152    0.993
  1.14- 1.06      471       95       93    97.9        5.1        1728.49      5.88     0.185    0.090    0.208    0.979
  1.06- 1.00      492       95       91    95.8        5.4        1089.31      4.80     0.222    0.102    0.259    0.982
  1.00- 0.94      460       95       93    97.9        4.9         646.30      3.95     0.312    0.155    0.399    0.932
  0.94- 0.90      487       95       92    96.8        5.3         421.77      2.90     0.399    0.186    0.509    0.925
  0.90- 0.87      469       95       92    96.8        5.1         488.79      3.45     0.374    0.178    0.480    0.895
  0.87- 0.84      499      103       99    96.1        5.0         321.95      2.18     0.470    0.233    0.587    0.795
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.84     4677      958      923    96.3        5.1        2359.05      5.88     0.144    0.070    0.158    0.992
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7298/exp_7298_7294_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-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
System 'CLOSE MESSAGE' intercepted at Thu Sep 19 12:53:14 2024
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.51, y0: 193.35, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\bup\exp_7298_Thu-Sep-19-12-53-14-2024.CAP_shape')
