Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.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
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
NOTE: Peak table with no peaks!
Multi-core copying folder files started

================================== COPY FOLDER FILES SUMMARY ===================================
Source folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\csdsearches_online_Rigaku
Target folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\csdsearches_Rigaku
Files copied:
	-9 folder and subfolder(s) file(s)
=============================================================================================

Multi-core copying folder files finished
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: no microED-frames-digest in experiment present!
iIsMicroEDDigestValidMk1MICROEDLIC (rpputils_pro.dll): digest missing, but license ok!
MICROED/3DED INFO: Trying to add digest for future use...
MICROED/3DED INFO: Digest generator ver3 with buffer
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 11:46:03 2032)!
MICROED/3DED INFO: Data set successfully validated for the use with microED-frames-digest (Thu Sep 19 11:46:03 2024)
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 11:46:03 2032)!
PROFFITIO INFO: Creating PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.proffitlock
DC PROFFIT INFO: Concurrent data reduction resumed offline

Process information (Thu Sep 19 11:46:04 2024)
ID: 14168; threads 28; handles 1057; mem 289240.00 (5052028.00)kB; time: 1s

MEMORY INFO: Memory PF:13823.0, Ph:8060.0, V:4933.0;  
MEMORY INFO: Process info - Handles: 1057, Memory: PF:282.6,peak PF: 318.9, WS: 249.4, peak WS: 284.6
MEMORY INFO: RED G:4.6,H:0.5 (#993),V:158.7 (#25)
MEMORY INFO: Tracker: RED 161.5 (#6)
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!
 
MEMORY INFO: Memory PF:13825.0, Ph:8064.0, V:4935.0;  
MEMORY INFO: Process info - Handles: 1057, Memory: PF:284.4,peak PF: 318.9, WS: 251.2, peak WS: 284.6
MEMORY INFO: RED G:4.6,H:0.5 (#993),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!
 
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 11:46:04 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000000    0.000000    0.000000 )
      -0.001588    0.000503   -0.000593   (  0.000000    0.000000    0.000000 )
       0.001925   -0.002263   -0.000411   (  0.000000    0.000000    0.000000 )
     10.31200 (    0.00000 )    10.56145 (    0.00000 )    30.79668 (    0.00000 )
     88.09412 (    0.00000 )    81.55988 (    0.00000 )    62.24328 (    0.00000 )
  V =      2933.61
Selected cell (from UM rr/UM ttt/UM f):
31    10.3120    10.5614    30.7967    88.0941    81.5599    62.2433         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 10.31200 10.56145 30.79668 88.09412 81.55988 62.24328
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\expinfo\exp_7296_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\plots_red\exp_7296_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.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
AutoChem attempted
Laue symmetry par settings: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:46:04 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001228   -0.001360    0.000400   (  0.000000    0.000000    0.000000 )
      -0.001588    0.000503   -0.000593   (  0.000000    0.000000    0.000000 )
       0.001925   -0.002263   -0.000411   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.3120   10.5614   30.7967         
      88.0941   81.5599   62.2433   
      V = 2933.6078   
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
UB fit with 224 obs out of 518 (total:518,skipped:0) (43.24%)
   UB - matrix:
      -0.001229   -0.001360    0.000400   (  0.000002    0.000002    0.000001 )
      -0.001589    0.000504   -0.000593   (  0.000002    0.000002    0.000001 )
       0.001927   -0.002264   -0.000412   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.305(10) 10.561(12) 30.79(3)        
      88.08(9)   81.52(8)   62.22(11) 
      V = 2930(5) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 518
#indexed refl 228, indexation with best UB: 44.0154%

Lattice: 10.3011 10.5660 30.7757 88.054 81.465 62.231 2928.688
Rotation: 125.624 43.822 127.736

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 226 obs out of 518 (total:518,skipped:0) (43.63%)
   UB - matrix:
      -0.001230   -0.001360    0.000400   (  0.000007    0.000006    0.000001 )
      -0.001589    0.000504   -0.000593   (  0.000012    0.000011    0.000002 )
       0.001929   -0.002262   -0.000412   (  0.000019    0.000018    0.000003 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.304(10) 10.563(11) 30.78(3)        
      88.08(9)   81.51(8)   62.22(10) 
      V = 2929(5) 
OTKP changes: 167 1 1 1 
OTKP changes: 167 1 1 1 
OTKP changes: 168 1 1 1 
   UB - matrix:
      -0.001198   -0.001321    0.000389   (  0.000002    0.000002    0.000001 )
      -0.001549    0.000487   -0.000577   (  0.000002    0.000002    0.000001 )
       0.001873   -0.002198   -0.000402   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 229 obs out of 518 (total:518,skipped:0) (44.21%)
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
UB fit with 229 obs out of 518 (total:518,skipped:0) (44.21%)
   UB - matrix:
      -0.001198   -0.001321    0.000389   (  0.000002    0.000002    0.000001 )
      -0.001549    0.000487   -0.000577   (  0.000002    0.000002    0.000001 )
       0.001873   -0.002198   -0.000402   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
   UB - matrix:
      -0.001198   -0.001322    0.000389   (  0.000002    0.000002    0.000001 )
      -0.001549    0.000487   -0.000577   (  0.000002    0.000002    0.000001 )
       0.001873   -0.002198   -0.000402   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 228 obs out of 518 (total:518,skipped:0) (44.02%)
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
Run 1 Omega scan: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.631)
HKL list info: 17436 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 228 obs out of 518 (total:518,skipped:0) (44.02%)
    unit cell:
      10.577(10) 10.865(11) 31.61(3)        
      88.21(8)   81.58(8)   62.33(10) 
      V = 3180(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 228 obs out of 518 (total:518,skipped:0) (44.02%)
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_7296\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=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
103 of 486 peaks identified as outliers and rejected
383 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
383 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
383 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.58- 2.86  |        38    |    0.034 ( 0.008)   |    0.036 ( 0.006)   |    1.532 ( 0.515)   |
  2.86- 2.51  |        38    |    0.034 ( 0.006)   |    0.037 ( 0.010)   |    1.308 ( 0.720)   |
  2.51- 2.10  |        38    |    0.036 ( 0.008)   |    0.034 ( 0.005)   |    1.396 ( 0.760)   |
  2.08- 1.91  |        38    |    0.036 ( 0.005)   |    0.035 ( 0.006)   |    1.112 ( 0.341)   |
  1.91- 1.69  |        38    |    0.035 ( 0.004)   |    0.035 ( 0.007)   |    1.118 ( 0.617)   |
  1.67- 1.49  |        38    |    0.037 ( 0.011)   |    0.039 ( 0.013)   |    1.055 ( 0.525)   |
  1.49- 1.38  |        38    |    0.040 ( 0.013)   |    0.036 ( 0.006)   |    1.084 ( 0.640)   |
  1.37- 1.24  |        38    |    0.037 ( 0.008)   |    0.037 ( 0.010)   |    0.920 ( 0.469)   |
  1.24- 1.16  |        38    |    0.039 ( 0.010)   |    0.037 ( 0.011)   |    0.990 ( 0.665)   |
  1.15- 0.86  |        41    |    0.037 ( 0.010)   |    0.040 ( 0.012)   |    0.821 ( 0.304)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.58- 0.86  |       383    |    0.036 ( 0.009)   |    0.036 ( 0.009)   |    1.131 ( 0.610)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
UB fit with 293 obs out of 383 (total:383,skipped:0) (76.50%)
   UB - matrix:
      -0.001198   -0.001319    0.000389   (  0.000001    0.000001    0.000000 )
      -0.001548    0.000485   -0.000578   (  0.000001    0.000001    0.000000 )
       0.001873   -0.002197   -0.000401   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.578(5) 10.874(5) 31.607(12)       
      88.22(3)  81.63(3)  62.34(5)   
      V = 3183(2) 
OTKP changes: 289 1 1 1 
OTKP changes: 289 1 1 1 
OTKP changes: 289 1 1 1 
OTKP changes: 289 1 1 1 
OTKP changes: 289 1 1 1 
OTKP changes: 289 1 1 1 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.631)
HKL list info: 17449 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 292 obs out of 383 (total:383,skipped:0) (76.24%)
    unit cell:
      10.578(5) 10.874(5) 31.607(12)       
      88.22(3)  81.63(3)  62.34(5)   
      V = 3183(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 292 obs out of 383 (total:383,skipped:0) (76.24%)
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_7296\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=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
103 of 498 peaks identified as outliers and rejected
395 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
395 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1.tabbin file
395 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.56- 2.85  |        40    |    0.032 ( 0.004)   |    0.035 ( 0.005)   |    1.496 ( 0.571)   |
  2.85- 2.52  |        40    |    0.035 ( 0.007)   |    0.037 ( 0.011)   |    1.327 ( 0.713)   |
  2.51- 2.10  |        40    |    0.039 ( 0.011)   |    0.037 ( 0.009)   |    1.361 ( 0.716)   |
  2.09- 1.91  |        41    |    0.037 ( 0.010)   |    0.037 ( 0.010)   |    1.159 ( 0.568)   |
  1.91- 1.71  |        40    |    0.035 ( 0.006)   |    0.034 ( 0.004)   |    1.100 ( 0.612)   |
  1.71- 1.49  |        40    |    0.036 ( 0.008)   |    0.037 ( 0.010)   |    1.028 ( 0.376)   |
  1.49- 1.38  |        40    |    0.040 ( 0.013)   |    0.036 ( 0.010)   |    0.968 ( 0.461)   |
  1.37- 1.21  |        40    |    0.036 ( 0.007)   |    0.034 ( 0.007)   |    0.959 ( 0.415)   |
  1.21- 1.14  |        40    |    0.036 ( 0.010)   |    0.038 ( 0.012)   |    0.916 ( 0.524)   |
  1.14- 0.81  |        34    |    0.035 ( 0.010)   |    0.037 ( 0.008)   |    0.918 ( 0.462)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.56- 0.81  |       395    |    0.036 ( 0.009)   |    0.036 ( 0.009)   |    1.127 ( 0.588)   |

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- 0.5  |        40    |    0.033 ( 0.004)   |    0.035 ( 0.005)   |    1.521 ( 0.532)   |
  0.5- 0.6  |        40    |    0.034 ( 0.007)   |    0.037 ( 0.011)   |    1.337 ( 0.731)   |
  0.6- 0.7  |        40    |    0.040 ( 0.011)   |    0.036 ( 0.008)   |    1.356 ( 0.718)   |
  0.7- 0.8  |        40    |    0.036 ( 0.011)   |    0.038 ( 0.011)   |    1.119 ( 0.574)   |
  0.8- 0.8  |        40    |    0.035 ( 0.005)   |    0.034 ( 0.004)   |    1.127 ( 0.601)   |
  0.8- 1.0  |        40    |    0.036 ( 0.008)   |    0.037 ( 0.010)   |    1.024 ( 0.380)   |
  1.0- 1.0  |        40    |    0.039 ( 0.013)   |    0.036 ( 0.010)   |    0.980 ( 0.446)   |
  1.0- 1.2  |        41    |    0.036 ( 0.007)   |    0.034 ( 0.007)   |    0.941 ( 0.427)   |
  1.2- 1.3  |        40    |    0.036 ( 0.010)   |    0.036 ( 0.011)   |    0.922 ( 0.513)   |
  1.3- 1.8  |        34    |    0.036 ( 0.010)   |    0.038 ( 0.010)   |    0.912 ( 0.477)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       395    |    0.036 ( 0.009)   |    0.036 ( 0.009)   |    1.127 ( 0.588)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0506 b=0.96
 e2 dimension: a=0.0367 b=0.97
 e3 dimension: a=-0.4904 b=1.43

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       240 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     12408 lp-corr:       178
Maximum peak integral for reflections I/sig<=  10000 - raw:     12408 lp-corr:       178
PROFFITPEAK - Finished at Thu Sep 19 11:46:11 2024
PROFFITMAIN - Started at Thu Sep 19 11:46:11 2024
OTKP changes: 295 1 1 1 
   UB - matrix:
      -0.001230   -0.001353    0.000400   (  0.000001    0.000001    0.000000 )
      -0.001607    0.000521   -0.000589   (  0.000001    0.000001    0.000000 )
       0.001898   -0.002248   -0.000418   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 315 obs out of 395 (total:395,skipped:0) (79.75%)
    unit cell:
      10.319(3) 10.594(4) 30.768(10)       
      88.26(3)  81.63(3)  62.44(3)   
      V = 2948(2) 

*** 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_7296\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 - 50.000,448 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: 16688 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 315 obs out of 395 (total:395,skipped:0) (79.75%)
    unit cell:
      10.319(3) 10.594(4) 30.768(10)       
      88.26(3)  81.63(3)  62.44(3)   
      V = 2948(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 315 obs out of 395 (total:395,skipped:0) (79.75%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   UB - matrix:
       0.002775   -0.001240   -0.000122   (  0.000001    0.000001    0.000000 )
       0.000000    0.002370   -0.000025   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000816   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 315 obs out of 395 (total:395,skipped:0) (79.75%)
    unit cell:
      10.319(4) 10.594(4) 30.768(7)       
      88.26(2)  81.63(3)  62.44(4)  
      V = 2948(2) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
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=448, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=448, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=399, end=448,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_backsig_1_399.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_back_1_399.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 212 reflections under beam stop or inside a detector rejection region
 527 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   UB - matrix:
       0.002775   -0.001240   -0.000122   (  0.000001    0.000001    0.000000 )
       0.000000    0.002370   -0.000025   (  0.000001    0.000001    0.000000 )
      -0.000000    0.000000    0.000816   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000008   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 315 obs out of 395 (total:395,skipped:0) (79.75%)
    unit cell:
      10.319(4) 10.594(4) 30.768(7)       
      88.26(2)  81.63(3)  62.44(4)  
      V = 2948(2) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Discarded reflections of currently worked up meta piece:
 212 reflections under beam stop or inside a detector rejection region
 527 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\tmp\exp_7296_1.rrpprof
14501 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:46:14 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto
Laue class: 1bar - Friedel mate is equivalent
Lattice type: P-lattice 
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 - 50.000,448 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
83 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-340.0000 max=25766.0000
PROFFIT INFO: signal sum lp corr: min=-0.8185 max=48.7802
PROFFIT INFO: background sum: min=-235.0000 max=14939.0000
PROFFIT INFO: background sum sig2: min=56.0000 max=36344.0000
PROFFIT INFO: num of signal pixels: min=56 max=376
PROFFIT INFO: Inet: min=-808.7725 max=48780.1758
PROFFIT INFO: sig(Inet): min=2.9300 max=597.2175
PROFFIT INFO: Inet/sig(Inet): min=-2.98 max=102.08
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     6266   11131   13188   13664   13825   14095   14284   14375   14406   14418   14418
Percent     43.5    77.2    91.5    94.8    95.9    97.8    99.1    99.7    99.9   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10        14501    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        14501    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     48780-       318          1441          1730.70           6.92      51.84
       318-       182          1441           238.35           1.41       0.35
       182-       113          1441           145.79           0.94       0.07
       113-        64          1441            88.18           0.60       0.00
        64-        26          1441            43.20           0.31       0.07
        26-       -19          1441             6.84           0.03       0.00
       -19-       -50          1441           -31.37          -0.27       0.00
       -50-       -91          1441           -69.17          -0.51       0.00
       -91-      -142          1441          -115.00          -0.84       0.00
      -142-      -809          1449          -196.16          -1.35       0.00
------------------------------------------------------------------------------------
     48780-      -809         14418           183.92           0.72       5.23
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     30.41-      1.73          1441           819.91           3.03       13.81
      1.73-      1.38          1441           210.72           0.88        8.67
      1.38-      1.20          1441           188.34           0.78        8.33
      1.20-      1.09          1441           210.59           0.78        7.15
      1.09-      1.02          1441            98.80           0.42        4.72
      1.01-      0.96          1441            88.40           0.38        3.33
      0.96-      0.91          1441            64.93           0.30        2.15
      0.91-      0.87          1441            62.56           0.28        2.29
      0.87-      0.83          1441            53.47           0.22        1.18
      0.83-      0.80          1449            42.31           0.16        0.69
------------------------------------------------------------------------------------
     30.41-      0.80         14418           183.92           0.72        5.23
 
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_7296\plots_red\exp_7296_auto_absscale.dat
Started at Thu Sep 19 11:46:15 2024
Sorting 14418 observations
172 unique observations with >     7.00 F2/sig(F2)
14418 observations in 1 runs
Run #  start #  end #  total #
    1       2     445     444
Total number of frames 444
Maximum number of 172 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
14418 observations in 1 runs
Run #  start #  end #  total #
    1       0     148     149
Total number of frames 149
352 observations >     7.00 F2/sig(F2)
352 observations in 1 runs
Run #  start #  end #  total #
    1       4     147     144
Total number of frames 144
Frame #8 of 144 skipped from refinement
Frame #10 of 144 skipped from refinement
Frame #26 of 144 skipped from refinement
Frame #70 of 144 skipped from refinement
Frame #96 of 144 skipped from refinement
Frame #99 of 144 skipped from refinement
Frame #103 of 144 skipped from refinement
Frame #122 of 144 skipped from refinement
Frame #123 of 144 skipped from refinement
Frame #126 of 144 skipped from refinement
Frame #135 of 144 skipped from refinement
Frame #137 of 144 skipped from refinement
Frame #139 of 144 skipped from refinement
Frame #140 of 144 skipped from refinement
14 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 352 removed 48 = 304, unique = 152)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 1bar
 
304 observations in 1 runs
Run #  start #  end #  total #
    1       4     146     143
Total number of frames 143
Frame #8 of 143 skipped from refinement
Frame #10 of 143 skipped from refinement
Frame #26 of 143 skipped from refinement
Frame #46 of 143 skipped from refinement
Frame #70 of 143 skipped from refinement
Frame #96 of 143 skipped from refinement
Frame #99 of 143 skipped from refinement
Frame #101 of 143 skipped from refinement
Frame #103 of 143 skipped from refinement
Frame #114 of 143 skipped from refinement
Frame #120 of 143 skipped from refinement
Frame #121 of 143 skipped from refinement
Frame #122 of 143 skipped from refinement
Frame #123 of 143 skipped from refinement
Frame #126 of 143 skipped from refinement
Frame #127 of 143 skipped from refinement
Frame #128 of 143 skipped from refinement
Frame #133 of 143 skipped from refinement
Frame #135 of 143 skipped from refinement
Frame #137 of 143 skipped from refinement
Frame #139 of 143 skipped from refinement
Frame #140 of 143 skipped from refinement
22 frames need to be skipped from refinement, because of missing redundant and/or observable data
152 unique data precomputed (should be 152)
152 unique data with 304 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 304 removed 0 = 304, unique = 152)
152 unique data precomputed (should be 152)
152 unique data with 304 observations
RMS deviation of equivalent data = 0.12926
Rint = 0.07742
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.07742,  wR=   0.13346
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.06926,  wR=   0.10006,  Acormin=0.371,  Acormax=1.032, Acor_av=0.882
 F test:    Probability=0.875, F=     1.208
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.07213,  wR=   0.09915,  Acormin=0.343,  Acormax=1.024, Acor_av=0.884
 F test:    Probability=0.702, F=     1.092
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.06953,  wR=   0.09483,  Acormin=0.425,  Acormax=1.227, Acor_av=0.891
 F test:    Probability=0.760, F=     1.126
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07075,  wR=   0.09361,  Acormin=0.427,  Acormax=1.218, Acor_av=0.893
 F test:    Probability=0.642, F=     1.064
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.06554,  wR=   0.08689,  Acormin=0.433,  Acormax=1.223, Acor_av=0.905
 F test:    Probability=0.827, F=     1.175
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003

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:    0.37146
There are 121 active scales (one needs to be fixed)
Refinement control: frame scale #28 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 125 pars with 7875 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.12926
Using Levenberg-Marquardt:    0.00010
New wR=   0.11924
There are 18 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.07742 with corrections    0.07340
Rint for all data:        0.37146 with corrections    0.37160
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11924
Using Levenberg-Marquardt:    0.00001
New wR=   0.11736
There are 18 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.07742 with corrections    0.07657
Rint for all data:        0.37146 with corrections    0.38484
0 observations identified as outliers and rejected
Cycle 3
wR=   0.11736
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
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.11721
There are 18 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.07742 with corrections    0.07808
Rint for all data:        0.37146 with corrections    0.38803
0 observations identified as outliers and rejected
Cycle 4
wR=   0.11721
Using Levenberg-Marquardt:    0.01000
New wR=   0.11802
Using Levenberg-Marquardt:    0.10000
New wR=   0.11737
Using Levenberg-Marquardt:    1.00000
New wR=   0.11729
There are 18 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.07742 with corrections    0.07891
Rint for all data:        0.37146 with corrections    0.38903
Final wR=   0.11729
Final frame scales: Min=  0.9393 Max=  1.9547
Final absorption correction factors: Amin=  0.2576 Amax=  1.1964
PROFFIT INFO: Inet (after scale3 abspack): min=-2047.9102 max=55866.8281
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=2.6384 max=1138.0282

******************************************************************************
*                 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_7296\exp_7296_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:3/446
14418 reflections read from tmp file
406 reflections are rejected (37 as outliers, 369 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0   7006

Initial Chi^2=   1.01446
Cycle 1, Chi^2=   0.96167
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.18050*<F2>)^2
Cycle 2, Chi^2=   0.98515
Current error model SIG(F2)^2 =   0.87*(I_RAW + I_BACK)+(0.26417*<F2>)^2
Cycle 3, Chi^2=   0.99319
Current error model SIG(F2)^2 =   0.82*(I_RAW + I_BACK)+(0.33140*<F2>)^2
Cycle 4, Chi^2=   0.99733
Current error model SIG(F2)^2 =   0.80*(I_RAW + I_BACK)+(0.36677*<F2>)^2
Cycle 5, Chi^2=   0.99901
Current error model SIG(F2)^2 =   0.79*(I_RAW + I_BACK)+(0.38035*<F2>)^2
Cycle 6, Chi^2=   0.99965
Current error model SIG(F2)^2 =   0.78*(I_RAW + I_BACK)+(0.38485*<F2>)^2
Cycle 7, Chi^2=   0.99988
Current error model SIG(F2)^2 =   0.78*(I_RAW + I_BACK)+(0.38629*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 =   0.78*(I_RAW + I_BACK)+(0.38629*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     55867-       316          1441          1646.50           2.34      10.96
       316-       175          1441           233.30           1.45       0.07
       175-       106          1441           138.57           1.03       0.00
       106-        60          1441            81.68           0.68       0.00
        60-        23          1441            40.74           0.36       0.00
        23-       -17          1441             6.11           0.01       0.00
       -17-       -45          1441           -28.75          -0.37       0.00
       -45-       -83          1441           -63.15          -0.54       0.00
       -83-      -134          1441          -106.43          -0.82       0.00
      -134-     -2048          1449          -220.22          -1.12       0.00
------------------------------------------------------------------------------------
     55867-     -2048         14418           172.62           0.30       1.10
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     30.41-      1.73          1441           783.05           0.37        2.29
      1.73-      1.38          1441           186.98           0.32        1.60
      1.38-      1.20          1441           169.17           0.35        1.46
      1.20-      1.09          1441           200.86           0.40        1.80
      1.09-      1.02          1441            84.64           0.29        1.18
      1.01-      0.96          1441            82.45           0.30        0.83
      0.96-      0.91          1441            65.53           0.27        0.56
      0.91-      0.87          1441            61.24           0.27        0.76
      0.87-      0.83          1441            51.51           0.24        0.28
      0.83-      0.80          1449            41.48           0.19        0.28
------------------------------------------------------------------------------------
     30.41-      0.80         14418           172.62           0.30        1.10
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     30.41-      1.73          1441           783.05           0.37        2.29
     30.41-      1.38          2882           485.01           0.35        1.94
     30.41-      1.20          4323           379.73           0.35        1.78
     30.41-      1.09          5764           335.01           0.36        1.79
     30.41-      1.02          7205           284.94           0.35        1.67
     30.41-      0.96          8646           251.19           0.34        1.53
     30.41-      0.91         10087           224.67           0.33        1.39
     30.41-      0.87         11528           204.24           0.32        1.31
     30.41-      0.83         12969           187.27           0.31        1.20
     30.41-      0.80         14418           172.62           0.30        1.10
------------------------------------------------------------------------------------
     30.41-      0.80         14418           172.62           0.30        1.10
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:55866.828,used system gain:1.0)!

Without outlier rejection...
Rint      0.435; Rsigma      0.768:  data 14418  -> merged 7387
With outlier rejection (microED)...
Rint      0.389; Rsigma      0.768:  data 14418  -> merged 7387
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (10.319, 10.594, 30.768), (alpha, beta, gamma) = (88.264, 81.634, 62.437)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800047, 30.413954


completeness table (Laue group: P1, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  30.77 -    1.72      742     1206     1.98    61.53     1466
   1.72 -    1.37      747     1206     1.97    61.94     1474
   1.37 -    1.19      758     1206     1.96    62.85     1482
   1.19 -    1.09      743     1206     1.96    61.61     1459
   1.09 -    1.01      752     1206     1.95    62.35     1469
   1.01 -    0.95      757     1206     1.95    62.77     1478
   0.95 -    0.90      769     1206     1.93    63.76     1483
   0.90 -    0.86      733     1206     1.95    60.78     1433
   0.86 -    0.83      710     1206     1.93    58.87     1367
   0.83 -    0.80      676     1207     1.93    56.01     1307
 ---------------------------------------------------------------
  30.77 -    0.80     7387    12061     1.95    61.25    14418
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:46:15 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: 

  10.318890  10.594381  30.768475  88.2640  81.6344  62.4373 

   14418 Reflections read from file exp_7296_auto.hkl

    1444 Reflections used for space-group determination (up to diffraction limit of 1.73A); mean (I/sigma) =    3.03


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


N (total) =           0    718    728    724    724   1085    957    960   1444


N (int>3sigma) =      0    101     93    104    102    149    137    124    199


Mean intensity =    0.0   92.3   68.4   81.3   84.9   80.6   80.9   72.4   81.8


Mean int/sigma =    0.0    3.4    2.8    2.9    3.3    3.0    3.0    2.7    3.0

Lattice type: P chosen          Volume:      2947.56

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:      10.319   10.594   30.768   88.26   81.63   62.44 

Niggli form:     a.a =   106.479      b.b =   112.241      c.c =   946.699
                 b.c =     9.875      a.c =    46.192      a.b =    50.585 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.148 [   713] Vol =   2947.6
Cell:   10.319  10.594  30.768   88.26   81.63   62.44    Volume:      2947.56
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    718    728    724    724   1085    957    960   1444


N (int>3sigma) =      0    101     93    104    102    149    137    124    199


Mean intensity =    0.0   92.3   68.4   81.3   84.9   80.6   80.9   72.4   81.8


Mean int/sigma =    0.0    3.4    2.8    2.9    3.3    3.0    3.0    2.7    3.0


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 1.645 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


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

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    0.148      713

 P-1		 -1		 Triclinic

  (1)  x, y, z                            (2) -x,-y,-z 
   
Chemical formula: Al C H N O; Z=41.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7296_auto in P-1 
REM P-1 (#2 in standard setting)
CELL 0.02510  10.318890  10.594381  30.768475  88.2640  81.6344  62.4373
ZERR   41.00   0.004085   0.004049   0.007087   0.0242   0.0262   0.0399
LATT  1
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 41.00 41.00 41.00 41.00 41.00
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_7296\exp_7296_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 10.3189 10.5944 30.7685 88.2640 81.6344 62.4373
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 14406,
number of exluded refl during loading tmp file: 12 and computing M\ISYM: 0
number of batches: 444
Resolution range: ( 30.414 - 0.800)
number of symmetry operations: 2
number of primitive operations: 2
space group: 2 P-1
lattice type: P, laue group: 1
point group name: PG-1
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  -Z

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_7296\exp_7296_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: P-1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     54981-      261     1440     1440       745       1.9        1581.21       2.00    0.192    0.192    0.273
       261-      145     1445     1445       738       2.0         190.00       1.10    0.569    0.569    0.865
       145-       89     1452     1452       738       2.0         114.51       0.78    0.686    0.686    1.143
        89-       54     1456     1456       738       2.0          71.27       0.54    0.807    0.807    1.662
        54-       27     1458     1458       738       2.0          40.14       0.33    0.887    0.887    2.439
        27-        0     1446     1446       738       2.0          12.99       0.12    0.975    0.975    7.391
         0-      -25     1421     1421       738       1.9         -11.79      -0.17    0.982    0.982    0.000
       -25-      -55     1433     1433       738       1.9         -38.60      -0.35    0.851    0.851    0.000
       -55-      -98     1459     1459       738       2.0         -74.48      -0.56    0.670    0.670    0.000
       -98-    -2048     1408     1408       738       1.9        -162.87      -0.82    0.489    0.489    0.000
-----------------------------------------------------------------------------------------------------------------
     54981-    -2048    14418    14418      7387       2.0         172.62       0.30    0.389    0.389    0.808
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
 30.41- 1.72     1466     1466      742                2.0         769.72      0.37     0.151    0.151    0.236    0.978
  1.72- 1.37     1470     1470      745                2.0         191.14      0.34     0.342    0.342    0.679    0.923
  1.37- 1.19     1480     1480      757                2.0         165.35      0.35     0.409    0.409    0.855    0.865
  1.19- 1.09     1461     1461      744                2.0         193.40      0.38     0.473    0.473    0.949    0.616
  1.09- 1.01     1463     1463      749                2.0          98.07      0.31     0.506    0.506    1.305    0.605
  1.01- 0.95     1481     1481      758                2.0          77.63      0.31     0.622    0.622    1.782    0.273
  0.95- 0.90     1483     1483      769                1.9          59.14      0.26     0.634    0.634    2.138    0.270
  0.90- 0.86     1428     1428      731                2.0          53.69      0.24     0.641    0.641    2.389    0.235
  0.86- 0.83     1368     1368      710                1.9          53.60      0.25     0.658    0.658    2.411    0.190
  0.83- 0.80     1318     1318      682                1.9          42.46      0.19     0.673    0.673    2.908    0.128
--------------------------------------------------------------------------------------------------------------------------
 30.41- 0.80    14418    14418     7387                2.0         172.62      0.30     0.389    0.389    0.808    0.941
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
 30.41- 1.72     1466     1205      742    61.6        2.0         769.72      0.53     0.151    0.151    0.236    0.978
  1.72- 1.37     1470     1205      745    61.8        2.0         191.14      0.49     0.342    0.342    0.679    0.923
  1.37- 1.19     1480     1205      757    62.8        2.0         165.35      0.51     0.409    0.409    0.855    0.865
  1.19- 1.09     1461     1205      744    61.7        2.0         193.40      0.58     0.473    0.473    0.949    0.616
  1.09- 1.01     1463     1205      749    62.2        2.0          98.07      0.44     0.506    0.506    1.305    0.605
  1.01- 0.95     1481     1205      758    62.9        2.0          77.63      0.46     0.622    0.622    1.782    0.273
  0.95- 0.90     1483     1205      769    63.8        1.9          59.14      0.39     0.634    0.634    2.138    0.270
  0.90- 0.86     1428     1205      731    60.7        2.0          53.69      0.36     0.641    0.641    2.389    0.235
  0.86- 0.83     1368     1205      710    58.9        1.9          53.60      0.36     0.658    0.658    2.411    0.190
  0.83- 0.80     1318     1213      682    56.2        1.9          42.46      0.30     0.673    0.673    2.908    0.128
--------------------------------------------------------------------------------------------------------------------------
 30.41- 0.80    14418    12058     7387    61.3        2.0         172.62      0.44     0.389    0.389    0.808    0.941
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7296/exp_7296_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 14418 reflections on 448 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 32140 reflections on 36 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 24544 reflections on 36 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_auto_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
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2\temp\*.*)
AC6 unit cell: 10.31889 10.59438 30.76848 88.26402 81.63437 62.43733
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\struct\olex2_exp_7296_auto\olex2c.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_proffitpeak"
Data reduction ended at Thu Sep 19 11:46:41 2024
DC3 INFO: Zip after experiment not active
PROFFITIO INFO: Removing PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296.proffitlock
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7296\exp_7296_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
