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
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
   No constraint
   UB - matrix:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  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:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  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 384 obs out of 398 (total:398,skipped:0) (96.48%)
    unit cell:
       6.559(2)  7.977(3) 18.871(5)       
      89.71(3)  93.57(2)  90.08(3)  
      V = 985.4(6) 
    unit cell:
       6.5669(13)  7.959(3) 18.886(7)       
      90.0        93.41(2)  90.0      
      V = 985.4(6) 
Multi-core copying folder files started

================================== COPY FOLDER FILES SUMMARY ===================================
Source folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\csdsearches_online_Rigaku
Target folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\csdsearches_Rigaku
Files copied:
	-5 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 12:39:39 2032)!
MICROED/3DED INFO: Data set successfully validated for the use with microED-frames-digest (Thu Sep 19 12:39:39 2024)
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 12:39:39 2032)!
PROFFITIO INFO: Creating PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.proffitlock
DC PROFFIT INFO: Concurrent data reduction resumed offline

Process information (Thu Sep 19 12:39:41 2024)
ID: 4900; threads 37; handles 1188; mem 379388.00 (5357432.00)kB; time: 2s

MEMORY INFO: Memory PF:12956.0, Ph:7676.0, V:5231.0;  
MEMORY INFO: Process info - Handles: 1187, Memory: PF:370.6,peak PF: 397.4, WS: 298.7, peak WS: 325.3
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:12957.0, Ph:7676.0, V:5233.0;  
MEMORY INFO: Process info - Handles: 1187, Memory: PF:372.4,peak PF: 397.4, WS: 300.5, peak WS: 325.3
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 12:39:41 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_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000000    0.000000    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000000    0.000000    0.000000 )
       0.002764   -0.001296    0.000803   (  0.000000    0.000000    0.000000 )
      6.55959 (    0.00000 )     7.97310 (    0.00000 )    18.84628 (    0.00000 )
     89.87373 (    0.00000 )    93.57616 (    0.00000 )    90.09652 (    0.00000 )
  V =       983.74
Selected cell (from UM rr/UM ttt/UM f):
41     6.5596     7.9731    18.8463    89.8737    93.5762    90.0965         mI
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.55959 7.97310 18.84628 89.87373 93.57616 90.09652
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_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_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: 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 12:39:41 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:
      -0.001469    0.001358    0.001054   (  0.000000    0.000000    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000000    0.000000    0.000000 )
       0.002764   -0.001296    0.000803   (  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:
       6.5596    7.9731   18.8463         
      89.8737   93.5762   90.1      
      V = 983.7420   
Lattice type P used

*** 3D peak analysis started - run 1 ***
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: 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
PROFFITPEAK info: 2032 peaks in the peak location table
UB fit with 446 obs out of 469 (total:469,skipped:0) (95.10%)
   UB - matrix:
      -0.001473    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002530    0.000159   (  0.000001    0.000001    0.000001 )
       0.002763   -0.001290    0.000805   (  0.000002    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)  7.979(3) 18.865(8)       
      89.74(3)  93.61(4)  90.18(4)  
      V = 985.7(7) 
UB fit with 446 obs out of 469 (total:469,skipped:0) (95.10%)
   UB - matrix:
      -0.001473    0.001354    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002530    0.000159   (  0.000001    0.000001    0.000001 )
       0.002763   -0.001290    0.000805   (  0.000002    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)  7.979(3) 18.865(8)       
      89.74(3)  93.61(4)  90.18(4)  
      V = 985.7(7) 
OTKP changes: 290 1 1 1 
OTKP changes: 290 1 1 1 
OTKP changes: 290 1 1 1 
OTKP changes: 294 1 1 1 
   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) 18.864(5)       
      89.75(2)  93.62(2)  90.16(2)  
      V = 985.1(5) 
    unit cell:
       6.5632(13)  7.963(3)  18.884(6)       
      90.0        93.401(18) 90.0      
      V = 985.1(5) 
UB fit with 453 obs out of 469 (total:469,skipped:0) (96.59%)
   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 )
    unit cell:
       6.561(2)  7.975(2) 18.864(5)       
      89.75(2)  93.62(2)  90.16(2)  
      V = 985.1(5) 
OTKP changes: 294 1 1 1 
OTKP changes: 294 1 1 1 
OTKP changes: 294 1 1 1 
OTKP changes: 294 1 1 1 
OTKP changes: 294 1 1 1 
   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) 18.864(5)       
      89.75(2)  93.62(2)  90.16(2)  
      V = 985.1(5) 
    unit cell:
       6.5632(13)  7.963(3)  18.884(6)       
      90.0        93.401(18) 90.0      
      V = 985.1(5) 
469 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_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: 5942 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 453 obs out of 469 (total:469,skipped:0) (96.59%)
    unit cell:
       6.561(2)  7.975(2) 18.864(5)       
      89.75(2)  93.62(2)  90.16(2)  
      V = 985.1(5) 
    unit cell:
       6.5632(13)  7.963(3)  18.884(6)       
      90.0        93.401(18) 90.0      
      V = 985.1(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 453 obs out of 469 (total:469,skipped:0) (96.59%)
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
73 of 731 peaks identified as outliers and rejected
658 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
658 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
658 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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.35- 2.56  |        66    |    0.036 ( 0.005)   |    0.036 ( 0.003)   |    1.040 ( 0.281)   |
  2.56- 1.96  |        66    |    0.037 ( 0.008)   |    0.035 ( 0.004)   |    0.942 ( 0.311)   |
  1.96- 1.68  |        66    |    0.038 ( 0.004)   |    0.037 ( 0.003)   |    0.832 ( 0.230)   |
  1.68- 1.51  |        66    |    0.038 ( 0.006)   |    0.039 ( 0.008)   |    0.803 ( 0.284)   |
  1.51- 1.35  |        66    |    0.038 ( 0.009)   |    0.037 ( 0.009)   |    0.792 ( 0.283)   |
  1.34- 1.22  |        66    |    0.038 ( 0.008)   |    0.035 ( 0.006)   |    0.753 ( 0.288)   |
  1.22- 1.11  |        66    |    0.040 ( 0.008)   |    0.036 ( 0.006)   |    0.796 ( 0.309)   |
  1.11- 0.98  |        66    |    0.039 ( 0.009)   |    0.035 ( 0.005)   |    0.841 ( 0.368)   |
  0.98- 0.89  |        66    |    0.040 ( 0.013)   |    0.037 ( 0.013)   |    0.736 ( 0.335)   |
  0.89- 0.80  |        64    |    0.044 ( 0.017)   |    0.037 ( 0.012)   |    0.752 ( 0.328)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.35- 0.80  |       658    |    0.039 ( 0.010)   |    0.036 ( 0.008)   |    0.829 ( 0.317)   |

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 656 obs out of 658 (total:658,skipped:0) (99.70%)
   UB - matrix:
      -0.001473    0.001355    0.001050   (  0.000000    0.000001    0.000000 )
      -0.002208   -0.002532    0.000160   (  0.000001    0.000001    0.000000 )
       0.002765   -0.001292    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 )
    unit cell:
       6.5627(13)  7.9722(17) 18.866(3)        
      89.665(16)  93.657(16)  90.132(17) 
      V = 985.0(3) 
OTKP changes: 656 1 1 1 
OTKP changes: 656 1 1 1 
OTKP changes: 656 1 1 1 
OTKP changes: 656 1 1 1 
OTKP changes: 656 1 1 1 
OTKP changes: 656 1 1 1 
   No constraint
   UB - matrix:
      -0.001473    0.001355    0.001050   (  0.000000    0.000001    0.000000 )
      -0.002208   -0.002532    0.000160   (  0.000001    0.000001    0.000000 )
       0.002765   -0.001292    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:
      -0.001473    0.001355    0.001050   (  0.000000    0.000001    0.000000 )
      -0.002208   -0.002532    0.000160   (  0.000001    0.000001    0.000000 )
       0.002765   -0.001292    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 656 obs out of 658 (total:658,skipped:0) (99.70%)
    unit cell:
       6.5627(13)  7.9716(17) 18.865(3)        
      89.668(16)  93.656(16)  90.133(17) 
      V = 984.9(3) 
    unit cell:
       6.5730(12)  7.959(3) 18.861(7)       
      90.0        93.45(2)  90.0      
      V = 984.9(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: 5943 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 656 obs out of 658 (total:658,skipped:0) (99.70%)
    unit cell:
       6.5627(13)  7.9716(17) 18.865(3)        
      89.668(16)  93.656(16)  90.133(17) 
      V = 984.9(3) 
    unit cell:
       6.5730(12)  7.959(3) 18.861(7)       
      90.0        93.45(2)  90.0      
      V = 984.9(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 656 obs out of 658 (total:658,skipped:0) (99.70%)
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 723 peaks identified as outliers and rejected
665 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
665 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
665 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- 2.53  |        67    |    0.036 ( 0.004)   |    0.036 ( 0.003)   |    1.040 ( 0.277)   |
  2.53- 1.96  |        67    |    0.038 ( 0.007)   |    0.036 ( 0.004)   |    0.942 ( 0.293)   |
  1.96- 1.68  |        67    |    0.038 ( 0.005)   |    0.037 ( 0.005)   |    0.856 ( 0.238)   |
  1.68- 1.51  |        67    |    0.038 ( 0.006)   |    0.038 ( 0.008)   |    0.769 ( 0.282)   |
  1.51- 1.34  |        67    |    0.038 ( 0.009)   |    0.037 ( 0.008)   |    0.766 ( 0.294)   |
  1.34- 1.21  |        67    |    0.038 ( 0.007)   |    0.035 ( 0.007)   |    0.793 ( 0.288)   |
  1.21- 1.11  |        67    |    0.040 ( 0.007)   |    0.035 ( 0.007)   |    0.777 ( 0.308)   |
  1.10- 0.98  |        67    |    0.040 ( 0.009)   |    0.035 ( 0.005)   |    0.861 ( 0.369)   |
  0.98- 0.89  |        67    |    0.038 ( 0.010)   |    0.037 ( 0.016)   |    0.714 ( 0.312)   |
  0.89- 0.80  |        62    |    0.045 ( 0.020)   |    0.037 ( 0.012)   |    0.801 ( 0.336)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.37- 0.80  |       665    |    0.039 ( 0.010)   |    0.036 ( 0.008)   |    0.832 ( 0.315)   |

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  |        67    |    0.036 ( 0.004)   |    0.036 ( 0.003)   |    1.040 ( 0.277)   |
  0.6- 0.7  |        67    |    0.038 ( 0.007)   |    0.036 ( 0.004)   |    0.950 ( 0.286)   |
  0.7- 0.9  |        67    |    0.038 ( 0.004)   |    0.038 ( 0.005)   |    0.854 ( 0.242)   |
  0.9- 1.0  |        67    |    0.038 ( 0.007)   |    0.038 ( 0.008)   |    0.762 ( 0.280)   |
  1.0- 1.1  |        67    |    0.038 ( 0.009)   |    0.037 ( 0.008)   |    0.761 ( 0.295)   |
  1.1- 1.2  |        67    |    0.037 ( 0.007)   |    0.034 ( 0.007)   |    0.797 ( 0.286)   |
  1.2- 1.3  |        67    |    0.040 ( 0.007)   |    0.035 ( 0.007)   |    0.783 ( 0.305)   |
  1.3- 1.5  |        67    |    0.039 ( 0.009)   |    0.035 ( 0.005)   |    0.843 ( 0.385)   |
  1.5- 1.6  |        67    |    0.039 ( 0.010)   |    0.038 ( 0.016)   |    0.719 ( 0.303)   |
  1.6- 1.8  |        62    |    0.045 ( 0.020)   |    0.037 ( 0.012)   |    0.811 ( 0.334)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       665    |    0.039 ( 0.010)   |    0.036 ( 0.008)   |    0.832 ( 0.315)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1116 b=0.88
 e2 dimension: a=0.0060 b=0.99
 e3 dimension: a=-0.2038 b=1.22

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
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:       266 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     13598 lp-corr:        81
Maximum peak integral for reflections I/sig<=  10000 - raw:     16975 lp-corr:        81
PROFFITPEAK - Finished at Thu Sep 19 12:39:45 2024
PROFFITMAIN - Started at Thu Sep 19 12:39:45 2024
OTKP changes: 650 1 1 1 
   No constraint
   UB - matrix:
      -0.001476    0.001359    0.001051   (  0.000000    0.000000    0.000000 )
      -0.002222   -0.002526    0.000156   (  0.000001    0.000001    0.000000 )
       0.002749   -0.001309    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 )
      -0.002222   -0.002526    0.000156   (  0.000001    0.000001    0.000000 )
       0.002749   -0.001309    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 664 obs out of 665 (total:665,skipped:0) (99.85%)
    unit cell:
       6.5655(12)  7.9621(16) 18.850(3)        
      89.679(14)  93.608(14)  90.064(15) 
      V = 983.4(3) 
    unit cell:
       6.5688(13)  7.952(3) 18.862(7)       
      90.0        93.46(2)  90.0      
      V = 983.4(6) 

*** 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: 6070 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 664 obs out of 665 (total:665,skipped:0) (99.85%)
    unit cell:
       6.5655(12)  7.9621(16) 18.850(3)        
      89.679(14)  93.608(14)  90.064(15) 
      V = 983.4(3) 
    unit cell:
       6.5688(13)  7.952(3) 18.862(7)       
      90.0        93.46(2)  90.0      
      V = 983.4(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 664 obs out of 665 (total:665,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    0.000002    0.000084   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003153   -0.000007   (  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    0.000002    0.000084   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003153   -0.000007   (  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 664 obs out of 665 (total:665,skipped:0) (99.85%)
    unit cell:
       6.5645(10)  7.9610(16) 18.852(3)        
      89.687(13)  93.594(14)  90.042(15) 
      V = 983.3(3) 
    unit cell:
       6.5686(13)  7.951(3) 18.860(7)       
      90.0        93.46(2)  90.0      
      V = 983.3(6) 
*** 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"
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=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):
 86 reflections under beam stop or inside a detector rejection region
 122 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    0.000002    0.000084   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003153   -0.000007   (  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    0.000002    0.000084   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003153   -0.000007   (  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 664 obs out of 665 (total:665,skipped:0) (99.85%)
    unit cell:
       6.5645(10)  7.9610(16) 18.852(3)        
      89.687(13)  93.594(14)  90.042(15) 
      V = 983.3(3) 
    unit cell:
       6.5686(13)  7.951(3) 18.860(7)       
      90.0        93.46(2)  90.0      
      V = 983.3(6) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Discarded reflections of currently worked up meta piece:
 86 reflections under beam stop or inside a detector rejection region
 122 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
5370 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:39:50 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_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Laue class: 2/m (b-unique) - 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 - 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)
42 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-118.0000 max=19615.0000
PROFFIT INFO: signal sum lp corr: min=-1.0421 max=76.3642
PROFFIT INFO: background sum: min=8.0000 max=5071.0000
PROFFIT INFO: background sum sig2: min=48.0000 max=4717.0000
PROFFIT INFO: num of signal pixels: min=48 max=314
PROFFIT INFO: Inet: min=-379.1467 max=76364.1953
PROFFIT INFO: sig(Inet): min=8.4380 max=790.3221
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=130.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1683    2943    3670    4007    4239    4694    5009    5205    5300    5321    5324
Percent     31.6    55.3    68.9    75.3    79.6    88.2    94.1    97.8    99.5    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5370    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         5370    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     76364-      2006           532          9310.80          25.00     100.00
      2000-       705           532          1225.36           6.64     100.00
       702-       310           532           465.65           3.05      45.30
       310-       171           532           231.19           1.65       1.50
       170-        93           532           127.96           1.02       0.38
        92-        41           532            67.46           0.59       0.19
        41-       -17           532            18.58           0.16       0.00
       -17-       -49           532           -30.17          -0.29       0.00
       -50-      -100           532           -72.66          -0.71       0.00
      -100-      -379           536          -154.20          -1.30       0.00
------------------------------------------------------------------------------------
     76364-      -379          5324          1118.04           3.58      24.72
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.95-      1.75           532          5508.10          14.34       43.61
      1.75-      1.39           532          1546.24           5.42       37.97
      1.39-      1.21           532          1118.49           3.79       32.71
      1.21-      1.09           532          1028.77           3.41       30.64
      1.09-      1.02           532           708.47           2.50       26.13
      1.02-      0.96           532           391.67           1.76       20.86
      0.96-      0.91           532           290.87           1.42       15.60
      0.91-      0.87           532           286.56           1.54       19.36
      0.87-      0.83           532           172.39           0.89       10.71
      0.83-      0.80           536           136.23           0.73        9.70
------------------------------------------------------------------------------------
      7.95-      0.80          5324          1118.04           3.58       24.72
 
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_auto_absscale.dat
Started at Thu Sep 19 12:39:50 2024
Sorting 5324 observations
260 unique observations with >     7.00 F2/sig(F2)
5324 observations in 1 runs
Run #  start #  end #  total #
    1       1     494     494
Total number of frames 494
Maximum number of 260 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
5324 observations in 1 runs
Run #  start #  end #  total #
    1       0     247     248
Total number of frames 248
711 observations >     7.00 F2/sig(F2)
711 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 #218 of 245 skipped from refinement
Frame #221 of 245 skipped from refinement
Frame #222 of 245 skipped from refinement
Frame #225 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
15 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 711 removed 75 = 636, unique = 237)
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)
 
636 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 #208 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 #225 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
237 unique data precomputed (should be 237)
237 unique data with 636 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 636 removed 0 = 636, unique = 237)
237 unique data precomputed (should be 237)
237 unique data with 636 observations
RMS deviation of equivalent data = 0.14227
Rint = 0.09181
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.08174,  wR=   0.12324
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08012,  wR=   0.12130,  Acormin=0.821,  Acormax=0.913, Acor_av=0.882
 F test:    Probability=0.607, F=     1.028
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08048,  wR=   0.12130,  Acormin=0.799,  Acormax=0.933, Acor_av=0.882
 F test:    Probability=0.542, F=     1.011
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07615,  wR=   0.11547,  Acormin=0.801,  Acormax=1.248, Acor_av=0.888
 F test:    Probability=0.851, F=     1.112
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07525,  wR=   0.11478,  Acormin=0.714,  Acormax=1.329, Acor_av=0.892
 F test:    Probability=0.884, F=     1.129
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07423,  wR=   0.11176,  Acormin=0.749,  Acormax=1.473, Acor_av=0.895
 F test:    Probability=0.899, F=     1.139
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:    0.17201
There are 229 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: 233 pars with 27261 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14227
Using Levenberg-Marquardt:    0.00010
New wR=   0.11190
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09181 with corrections    0.08242
Rint for all data:        0.17201 with corrections    0.16643
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11190
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=   0.11294
Using Levenberg-Marquardt:    1.00000
New wR=   0.11212
Using Levenberg-Marquardt:   10.00000
New wR=   0.11190
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09181 with corrections    0.08260
Rint for all data:        0.17201 with corrections    0.16664
Final wR=   0.11190
Final frame scales: Min=  0.6241 Max=  1.2678
Final absorption correction factors: Amin=  0.9089 Amax=  1.0365
PROFFIT INFO: Inet (after scale3 abspack): min=-602.3100 max=81962.3594
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=7.4682 max=1155.6920

******************************************************************************
*                 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_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/495
5324 reflections read from tmp file
91 reflections are rejected (44 as outliers, 47 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0   1090    103    686

Initial Chi^2=   1.65492
Cycle 1, Chi^2=   0.95258
Current error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.15398*<F2>)^2
Cycle 2, Chi^2=   0.99076
Current error model SIG(F2)^2 =   1.42*(I_RAW + I_BACK)+(0.17259*<F2>)^2
Cycle 3, Chi^2=   0.99377
Current error model SIG(F2)^2 =   1.35*(I_RAW + I_BACK)+(0.19082*<F2>)^2
Cycle 4, Chi^2=   0.99536
Current error model SIG(F2)^2 =   1.30*(I_RAW + I_BACK)+(0.20576*<F2>)^2
Cycle 5, Chi^2=   0.99656
Current error model SIG(F2)^2 =   1.26*(I_RAW + I_BACK)+(0.21749*<F2>)^2
Cycle 6, Chi^2=   0.99748
Current error model SIG(F2)^2 =   1.24*(I_RAW + I_BACK)+(0.22638*<F2>)^2
Cycle 7, Chi^2=   0.99818
Current error model SIG(F2)^2 =   1.21*(I_RAW + I_BACK)+(0.23294*<F2>)^2
Cycle 8, Chi^2=   0.99869
Current error model SIG(F2)^2 =   1.20*(I_RAW + I_BACK)+(0.23770*<F2>)^2
Cycle 9, Chi^2=   0.99907
Current error model SIG(F2)^2 =   1.19*(I_RAW + I_BACK)+(0.24110*<F2>)^2
Cycle 10, Chi^2=   0.99934
Current error model SIG(F2)^2 =   1.18*(I_RAW + I_BACK)+(0.24350*<F2>)^2
Final Chi^2=   0.99934
Final error model SIG(F2)^2 =   1.18*(I_RAW + I_BACK)+(0.24350*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     81962-      1974           532          9305.62           4.25      97.56
      1974-       696           532          1206.17           3.50      73.50
       696-       306           532           466.61           2.29      10.90
       306-       167           532           230.67           1.45       0.19
       167-        92           532           126.35           0.92       0.00
        92-        41           532            66.38           0.53       0.19
        41-       -16           532            18.35           0.15       0.00
       -16-       -49           532           -29.90          -0.24       0.00
       -49-       -99           532           -71.33          -0.54       0.00
       -99-      -602           536          -160.37          -0.91       0.00
------------------------------------------------------------------------------------
     81962-      -602          5324          1114.90           1.14      18.22
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.95-      1.75           532          5606.30           1.77       40.79
      1.75-      1.39           532          1548.62           1.60       29.14
      1.39-      1.21           532          1084.67           1.38       24.44
      1.21-      1.09           532          1010.19           1.37       22.18
      1.09-      1.02           532           667.87           1.13       19.74
      1.02-      0.96           532           381.09           0.99       13.91
      0.96-      0.91           532           282.47           0.90        9.96
      0.91-      0.87           532           274.41           0.95       10.90
      0.87-      0.83           532           171.21           0.70        6.58
      0.83-      0.80           536           129.54           0.59        4.66
------------------------------------------------------------------------------------
      7.95-      0.80          5324          1114.90           1.14       18.22
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.95-      1.75           532          5606.30           1.77       40.79
      7.95-      1.39          1064          3577.46           1.68       34.96
      7.95-      1.21          1596          2746.53           1.58       31.45
      7.95-      1.09          2128          2312.44           1.53       29.14
      7.95-      1.02          2660          1983.53           1.45       27.26
      7.95-      0.96          3192          1716.46           1.37       25.03
      7.95-      0.91          3724          1511.60           1.31       22.88
      7.95-      0.87          4256          1356.95           1.26       21.38
      7.95-      0.83          4788          1225.20           1.20       19.74
      7.95-      0.80          5324          1114.90           1.14       18.22
------------------------------------------------------------------------------------
      7.95-      0.80          5324          1114.90           1.14       18.22
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:81962.359,used system gain:1.0)!

Without outlier rejection...
Rint      0.171; Rsigma      0.328:  data 5324  -> merged 1928
With outlier rejection (microED)...
Rint      0.156; Rsigma      0.329:  data 5279  -> merged 1928
Rejected total: 45, method 'ADD' 40, method 'SUB' 5

Completeness
direct cell (a, b, c) = (6.569, 7.951, 18.860), (alpha, beta, gamma) = (90.000, 93.456, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800595, 7.951319


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.85 -    1.79      186      216     2.71    86.11      504
   1.78 -    1.40      191      216     2.76    88.43      527
   1.40 -    1.22      193      216     2.80    89.35      541
   1.22 -    1.09      191      216     2.77    88.43      530
   1.09 -    1.01      194      216     2.84    89.81      551
   1.01 -    0.95      194      216     2.80    89.81      543
   0.95 -    0.91      196      216     2.77    90.74      543
   0.91 -    0.87      195      216     2.82    90.28      550
   0.87 -    0.83      194      216     2.61    89.81      507
   0.83 -    0.80      194      222     2.49    87.39      483
 ---------------------------------------------------------------
  18.85 -    0.80     1928     2166     2.74    89.01     5279
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:39:50 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: 

   6.564508   7.961036  18.852325  89.6867  93.5935  90.0425 

    5279 Reflections read from file exp_7298_auto.hkl

     531 Reflections used for space-group determination (up to diffraction limit of 1.75A); mean (I/sigma) =   14.35


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


N (total) =           0    264    269    277    267    405    348    358    531


N (int>3sigma) =      0    108    124    116      0    174    147    163    231


Mean intensity =    0.0   53.9   60.5   51.4   -0.0   55.2   48.8   59.4   55.2


Mean int/sigma =    0.0   13.4   16.0   13.3   -0.1   14.2   13.5   15.1   14.4

Lattice type: I chosen          Volume:       983.28

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

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:       6.565    7.961   10.545   68.11   75.20   89.96 

Niggli form:     a.a =    43.093      b.b =    63.378      c.c =   111.201
                 b.c =    31.298      a.c =    17.687      a.b =     0.039 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.393    MONOCLINIC I-lattice R(int) = 0.092 [   336] Vol =    983.3
Cell:    6.565   7.961  18.852   89.69   93.59   90.04    Volume:       983.28
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) = 0.058 [   130] Vol =    491.6
Cell:    6.565   7.961  10.545   68.11   75.20   89.96    Volume:       491.64
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    264    269    277    267    405    348    358    531


N (int>3sigma) =      0    108    124    116      0    174    147    163    231


Mean intensity =    0.0   53.9   60.5   51.4   -0.0   55.2   48.8   59.4   55.2


Mean int/sigma =    0.0   13.4   16.0   13.3   -0.1   14.2   13.5   15.1   14.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.002 [expected .968 centrosym and .736 non-centrosym]

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


 N        26    20    10
 N I>3s   26     3    10
 <I>   230.0   2.5 232.0
 <I/s>  53.0   1.7  49.3


  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    0.114       72        6.565 7.961 18.852  89.69 93.59 90.04
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.114       72        20.347 7.961 6.565  90.04 112.38 89.70
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.114       72        18.852 7.961 20.347  89.70 161.22 90.31
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.084      157        6.565 7.961 18.852  89.69 93.59 90.04
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.084      157        20.347 7.961 6.565  90.04 112.38 89.70
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.085      167        18.852 7.961 20.347  89.70 161.22 90.31

 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_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564508   7.961036  18.852325  89.6867  93.5935  90.0425
ZERR   14.00   0.001021   0.001574   0.002562   0.0135   0.0139   0.0155
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
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_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5686 7.9513 18.8604 90.0000 93.4556 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 5324,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 494
Resolution range: ( 7.961 - 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: P2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     79336-     1875      547      544       200       2.7        9105.04       4.06    0.088    0.062    0.097
      1875-      677      526      512       192       2.7        1137.54       3.27    0.227    0.174    0.293
       677-      287      523      513       192       2.7         432.32       2.10    0.386    0.295    0.497
       287-      143      522      517       192       2.7         196.96       1.19    0.575    0.439    0.797
       143-       82      521      516       192       2.7         105.81       0.69    0.750    0.566    1.212
        82-       42      565      564       192       2.9          59.37       0.44    0.862    0.610    1.744
        42-       10      572      572       192       3.0          26.06       0.19    0.971    0.672    3.908
        10-      -21      545      544       192       2.8          -5.92      -0.03    0.982    0.723    0.000
       -21-      -55      555      553       192       2.9         -37.94      -0.25    0.860    0.593    0.000
       -55-     -448      448      444       192       2.3         -99.03      -0.59    0.545    0.429    0.000
-----------------------------------------------------------------------------------------------------------------
     79336-     -448     5324     5279      1928       2.7        1116.50       1.11    0.156    0.114    0.191
 

Statistics vs resolution - point group symmetry: P2/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 
--------------------------------------------------------------------------------------------------------------------------
  7.95- 1.78      506      504      186                2.7        5887.66      1.78     0.082    0.055    0.085    0.991
  1.78- 1.40      533      527      191                2.8        1548.48      1.59     0.154    0.107    0.193    0.963
  1.40- 1.22      546      541      193                2.8        1081.51      1.35     0.173    0.126    0.217    0.980
  1.22- 1.09      536      530      191                2.8        1000.17      1.31     0.203    0.158    0.261    0.912
  1.09- 1.01      557      551      194                2.8         683.81      1.11     0.207    0.152    0.252    0.984
  1.01- 0.95      549      543      194                2.8         367.84      0.99     0.320    0.245    0.419    0.932
  0.95- 0.91      548      543      196                2.8         247.26      0.83     0.372    0.278    0.559    0.925
  0.91- 0.87      554      550      195                2.8         248.12      0.85     0.381    0.281    0.592    0.856
  0.87- 0.83      511      507      194                2.6         162.70      0.68     0.479    0.370    0.750    0.802
  0.83- 0.80      484      483      194                2.5         135.89      0.61     0.477    0.383    0.818    0.739
--------------------------------------------------------------------------------------------------------------------------
  7.95- 0.80     5324     5279     1928                2.7        1116.50      1.11     0.156    0.114    0.191    0.986
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/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 
--------------------------------------------------------------------------------------------------------------------------
  7.95- 1.78      504      216      186    86.1        2.7        5887.66      3.09     0.082    0.055    0.085    0.991
  1.78- 1.40      527      216      191    88.4        2.8        1548.48      2.75     0.154    0.107    0.193    0.963
  1.40- 1.22      541      216      193    89.4        2.8        1081.51      2.36     0.173    0.126    0.217    0.980
  1.22- 1.09      530      216      191    88.4        2.8        1000.17      2.26     0.203    0.158    0.261    0.912
  1.09- 1.01      551      216      194    89.8        2.8         683.81      1.92     0.207    0.152    0.252    0.984
  1.01- 0.95      543      216      194    89.8        2.8         367.84      1.64     0.320    0.245    0.419    0.932
  0.95- 0.91      543      216      196    90.7        2.8         247.26      1.46     0.372    0.278    0.559    0.925
  0.91- 0.87      550      216      195    90.3        2.8         248.12      1.48     0.381    0.281    0.592    0.856
  0.87- 0.83      507      216      194    89.8        2.6         162.70      1.16     0.479    0.370    0.750    0.802
  0.83- 0.80      483      221      194    87.8        2.5         135.89      1.01     0.477    0.383    0.818    0.739
--------------------------------------------------------------------------------------------------------------------------
  7.95- 0.80     5279     2165     1928    89.1        2.7        1116.50      1.92     0.156    0.114    0.191    0.986
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:
      -0.001476    0.001359    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002222   -0.002526    0.000156   (  0.000000    0.000001    0.000000 )
       0.002750   -0.001309    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:
      -0.001476    0.001359    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002222   -0.002526    0.000156   (  0.000000    0.000001    0.000000 )
       0.002750   -0.001309    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)  7.9614(16) 18.852(2)        
      89.689(13)  93.593(14)  90.043(16) 
      V = 983.3(3) 
    unit cell:
       6.5682(12)  7.953(3) 18.860(7)       
      90.0        93.45(2)  90.0      
      V = 983.3(6) 
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)
11 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-118.0000 max=19615.0000
PROFFIT INFO: signal sum lp corr: min=-1.0421 max=76.3642
PROFFIT INFO: background sum: min=8.0000 max=5071.0000
PROFFIT INFO: background sum sig2: min=48.0000 max=4717.0000
PROFFIT INFO: num of signal pixels: min=48 max=314
PROFFIT INFO: Inet: min=-254.1226 max=76364.1953
PROFFIT INFO: sig(Inet): min=11.7682 max=790.3221
PROFFIT INFO: Inet/sig(Inet): min=-2.68 max=130.50
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2041    3663    4771    5372    5830    6740    7370    7762    7952    7994    8000
Percent     25.5    45.8    59.6    67.2    72.9    84.2    92.1    97.0    99.4    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5370    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         5370    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     76364-      5113           267         15421.00          36.57     100.00
      5113-      1996           267          3145.82          13.32     100.00
      1990-      1157           267          1534.72           7.87     100.00
      1155-       696           267           902.34           5.34     100.00
       695-       434           267           551.81           3.60      75.28
       433-       271           267           343.75           2.42      12.73
       270-       156           267           211.26           1.58       1.50
       156-        66           267           110.31           0.96       1.12
        66-       -29           267            18.29           0.15       0.00
       -29-      -254           273           -94.31          -0.82       0.00
------------------------------------------------------------------------------------
     76364-      -254          2676          2209.32           7.08      48.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         10978.18          28.66       86.89
      1.74-      1.39           267          3083.13          10.85       75.66
      1.39-      1.21           267          2216.42           7.52       64.79
      1.21-      1.09           267          2053.98           6.84       62.55
      1.09-      1.02           267          1338.33           4.63       48.69
      1.02-      0.96           267           801.31           3.67       44.57
      0.96-      0.91           267           551.90           2.68       29.21
      0.91-      0.87           267           525.36           2.88       37.08
      0.87-      0.84           267           313.40           1.68       20.22
      0.84-      0.80           273           274.69           1.54       20.51
------------------------------------------------------------------------------------
      7.33-      0.80          2676          2209.32           7.08       48.95
 
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_auto_absscale.dat
Started at Thu Sep 19 12:39:51 2024
Sorting 2676 observations
260 unique observations with >     7.00 F2/sig(F2)
2676 observations in 1 runs
Run #  start #  end #  total #
    1       2     493     492
Total number of frames 492
Maximum number of 260 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2676 observations in 1 runs
Run #  start #  end #  total #
    1       1     246     246
Total number of frames 246
711 observations >     7.00 F2/sig(F2)
711 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 #218 of 245 skipped from refinement
Frame #221 of 245 skipped from refinement
Frame #222 of 245 skipped from refinement
Frame #225 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
15 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 711 removed 75 = 636, unique = 237)
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)
 
636 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 #208 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 #225 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
237 unique data precomputed (should be 237)
237 unique data with 636 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 636 removed 0 = 636, unique = 237)
237 unique data precomputed (should be 237)
237 unique data with 636 observations
RMS deviation of equivalent data = 0.14227
Rint = 0.09181
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.08174,  wR=   0.12324
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.08013,  wR=   0.12131,  Acormin=0.822,  Acormax=0.913, Acor_av=0.882
 F test:    Probability=0.605, F=     1.027
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.08049,  wR=   0.12132,  Acormin=0.801,  Acormax=0.933, Acor_av=0.882
 F test:    Probability=0.542, F=     1.011
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.07617,  wR=   0.11549,  Acormin=0.801,  Acormax=1.244, Acor_av=0.888
 F test:    Probability=0.850, F=     1.111
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.07530,  wR=   0.11484,  Acormin=0.715,  Acormax=1.324, Acor_av=0.892
 F test:    Probability=0.882, F=     1.128
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.07435,  wR=   0.11189,  Acormin=0.751,  Acormax=1.472, Acor_av=0.895
 F test:    Probability=0.893, F=     1.135
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:    0.14515
There are 229 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: 233 pars with 27261 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14227
Using Levenberg-Marquardt:    0.00010
New wR=   0.11060
There are 14 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09181 with corrections    0.08195
Rint for all data:        0.14515 with corrections    0.13855
0 observations identified as outliers and rejected
Cycle 2
wR=   0.11060
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=   0.11177
Using Levenberg-Marquardt:    1.00000
New wR=   0.11074
Using Levenberg-Marquardt:   10.00000
New wR=   0.11060
There are 14 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.09181 with corrections    0.08218
Rint for all data:        0.14515 with corrections    0.13876
Final wR=   0.11060
Final frame scales: Min=  0.5798 Max=  1.2399
Final absorption correction factors: Amin=  0.9333 Amax=  1.0295
PROFFIT INFO: Inet (after scale3 abspack): min=-424.0626 max=82339.6016
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=12.8708 max=1183.1980

******************************************************************************
*                 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_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/494
2676 reflections read from tmp file
63 reflections are rejected (42 as outliers, 21 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    551     57    335

Initial Chi^2=   2.43881
Cycle 1, Chi^2=   0.96124
Current error model SIG(F2)^2 =   2.65*(I_RAW + I_BACK)+(0.12961*<F2>)^2
Cycle 2, Chi^2=   1.00060
Current error model SIG(F2)^2 =   2.68*(I_RAW + I_BACK)+(0.11054*<F2>)^2
Cycle 3, Chi^2=   1.00158
Current error model SIG(F2)^2 =   2.77*(I_RAW + I_BACK)+(0.10007*<F2>)^2
Cycle 4, Chi^2=   1.00129
Current error model SIG(F2)^2 =   2.83*(I_RAW + I_BACK)+(0.09361*<F2>)^2
Cycle 5, Chi^2=   1.00088
Current error model SIG(F2)^2 =   2.87*(I_RAW + I_BACK)+(0.08968*<F2>)^2
Cycle 6, Chi^2=   1.00057
Current error model SIG(F2)^2 =   2.89*(I_RAW + I_BACK)+(0.08732*<F2>)^2
Cycle 7, Chi^2=   1.00035
Current error model SIG(F2)^2 =   2.91*(I_RAW + I_BACK)+(0.08591*<F2>)^2
Cycle 8, Chi^2=   1.00021
Current error model SIG(F2)^2 =   2.92*(I_RAW + I_BACK)+(0.08508*<F2>)^2
Cycle 9, Chi^2=   1.00013
Current error model SIG(F2)^2 =   2.92*(I_RAW + I_BACK)+(0.08458*<F2>)^2
Cycle 10, Chi^2=   1.00008
Current error model SIG(F2)^2 =   2.92*(I_RAW + I_BACK)+(0.08429*<F2>)^2
Final Chi^2=   1.00008
Final error model SIG(F2)^2 =   2.92*(I_RAW + I_BACK)+(0.08429*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     82340-      5129           267         15494.04           9.93     100.00
      5127-      1973           267          3068.68           6.27      98.88
      1967-      1124           267          1508.69           4.30      92.51
      1123-       690           267           886.90           2.91      32.58
       690-       438           267           548.91           2.03       4.12
       438-       271           267           340.46           1.42       1.12
       270-       155           267           210.04           0.95       0.00
       155-        65           267           108.63           0.57       0.37
        64-       -29           267            17.88           0.09       0.00
       -29-      -424           273           -99.45          -0.38       0.00
------------------------------------------------------------------------------------
     82340-      -424          2676          2203.30           2.80      32.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         11198.50           7.55       83.52
      1.74-      1.39           267          3087.83           4.52       57.30
      1.39-      1.21           267          2144.89           3.50       45.32
      1.21-      1.09           267          2007.53           3.22       42.32
      1.09-      1.02           267          1255.99           2.32       31.84
      1.02-      0.96           267           778.58           1.98       23.60
      0.96-      0.91           267           530.35           1.47       15.73
      0.91-      0.87           267           503.31           1.60       17.23
      0.87-      0.84           267           307.20           0.98        7.49
      0.84-      0.80           273           262.47           0.90        5.13
------------------------------------------------------------------------------------
      7.33-      0.80          2676          2203.30           2.80       32.88
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.75           267         11198.50           7.55       83.52
      7.33-      1.39           534          7143.17           6.04       70.41
      7.33-      1.21           801          5477.07           5.19       62.05
      7.33-      1.09          1068          4609.69           4.70       57.12
      7.33-      1.02          1335          3938.95           4.22       52.06
      7.33-      0.96          1602          3412.22           3.85       47.32
      7.33-      0.91          1869          3000.53           3.51       42.80
      7.33-      0.87          2136          2688.37           3.27       39.61
      7.33-      0.84          2403          2423.80           3.02       36.04
      7.33-      0.80          2676          2203.30           2.80       32.88
------------------------------------------------------------------------------------
      7.33-      0.80          2676          2203.30           2.80       32.88
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:82339.602,used system gain:1.0)!

Without outlier rejection...
Rint      0.139; Rsigma      0.186:  data 2676  -> merged 966
With outlier rejection (microED)...
Rint      0.121; Rsigma      0.186:  data 2651  -> merged 966
Rejected total: 25, method 'ADD' 16, method 'SUB' 9

Completeness
direct cell (a, b, c) = (6.568, 7.953, 18.860), (alpha, beta, gamma) = (90.000, 93.453, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800591, 7.325752


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     2.76    87.04      259
   1.40 -    1.22       95      108     2.87    87.96      273
   1.22 -    1.09       97      108     2.69    89.81      261
   1.09 -    1.01       99      108     2.90    91.67      287
   1.01 -    0.95       96      108     2.71    88.89      260
   0.95 -    0.91       97      108     2.91    89.81      282
   0.91 -    0.86       98      108     2.80    90.74      274
   0.86 -    0.83       96      108     2.65    88.89      254
   0.83 -    0.80      101      113     2.48    89.38      250
 ---------------------------------------------------------------
  18.85 -    0.80      967     1085     2.74    89.12     2653
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:39:50 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: 

   6.564508   7.961036  18.852325  89.6867  93.5935  90.0425 

    5279 Reflections read from file exp_7298_auto.hkl

     531 Reflections used for space-group determination (up to diffraction limit of 1.75A); mean (I/sigma) =   14.35


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


N (total) =           0    264    269    277    267    405    348    358    531


N (int>3sigma) =      0    108    124    116      0    174    147    163    231


Mean intensity =    0.0   53.9   60.5   51.4   -0.0   55.2   48.8   59.4   55.2


Mean int/sigma =    0.0   13.4   16.0   13.3   -0.1   14.2   13.5   15.1   14.4

Lattice type: I chosen          Volume:       983.28

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

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:       6.565    7.961   10.545   68.11   75.20   89.96 

Niggli form:     a.a =    43.093      b.b =    63.378      c.c =   111.201
                 b.c =    31.298      a.c =    17.687      a.b =     0.039 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.393    MONOCLINIC I-lattice R(int) = 0.092 [   336] Vol =    983.3
Cell:    6.565   7.961  18.852   89.69   93.59   90.04    Volume:       983.28
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) = 0.058 [   130] Vol =    491.6
Cell:    6.565   7.961  10.545   68.11   75.20   89.96    Volume:       491.64
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    264    269    277    267    405    348    358    531


N (int>3sigma) =      0    108    124    116      0    174    147    163    231


Mean intensity =    0.0   53.9   60.5   51.4   -0.0   55.2   48.8   59.4   55.2


Mean int/sigma =    0.0   13.4   16.0   13.3   -0.1   14.2   13.5   15.1   14.4


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.002 [expected .968 centrosym and .736 non-centrosym]

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


 N        26    20    10
 N I>3s   26     3    10
 <I>   230.0   2.5 232.0
 <I/s>  53.0   1.7  49.3


  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    0.114       72        6.565 7.961 18.852  89.69 93.59 90.04
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.114       72        20.347 7.961 6.565  90.04 112.38 89.70
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.114       72        18.852 7.961 20.347  89.70 161.22 90.31
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.084      157        6.565 7.961 18.852  89.69 93.59 90.04
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.084      157        20.347 7.961 6.565  90.04 112.38 89.70
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.085      167        18.852 7.961 20.347  89.70 161.22 90.31

 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_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.564508   7.961036  18.852325  89.6867  93.5935  90.0425
ZERR   14.00   0.001021   0.001574   0.002562   0.0135   0.0139   0.0155
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
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_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5682 7.9526 18.8596 90.0000 93.4533 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 2676,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 490
Resolution range: ( 7.346 - 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  
-----------------------------------------------------------------------------------------------------------------
     79681-     4754      279      273       102       2.7       15141.76       9.80    0.066    0.049    0.077
      4754-     1949      262      257        96       2.7        2989.84       6.16    0.131    0.096    0.159
      1949-     1129      260      256        96       2.7        1416.59       4.04    0.205    0.154    0.259
      1129-      681      268      264        96       2.8         864.06       2.81    0.276    0.207    0.352
       681-      436      262      257        96       2.7         525.42       1.90    0.355    0.272    0.459
       436-      284      267      267        96       2.8         350.65       1.36    0.445    0.328    0.561
       284-      160      279      278        96       2.9         213.99       0.90    0.561    0.406    0.746
       160-       88      280      280        96       2.9         123.53       0.57    0.721    0.512    1.074
        88-       23      281      281        96       2.9          54.06       0.27    0.901    0.631    2.169
        23-     -277      238      238        96       2.5         -26.92      -0.09    0.862    0.649    0.000
-----------------------------------------------------------------------------------------------------------------
     79681-     -277     2676     2651       966       2.7        2197.04       2.77    0.121    0.089    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       11588.66      7.73     0.067    0.047    0.073    0.991
  1.77- 1.40      266      259       94                2.8        3099.48      4.51     0.108    0.079    0.138    0.976
  1.40- 1.21      275      271       95                2.9        2136.65      3.43     0.136    0.099    0.162    0.979
  1.21- 1.09      268      263       97                2.7        2008.01      3.19     0.160    0.129    0.207    0.899
  1.09- 1.01      285      283       98                2.9        1191.20      2.22     0.178    0.130    0.204    0.984
  1.01- 0.95      266      264       97                2.7         817.85      2.01     0.243    0.188    0.290    0.947
  0.95- 0.90      281      280       97                2.9         469.35      1.41     0.305    0.224    0.396    0.926
  0.90- 0.86      275      274       98                2.8         481.70      1.51     0.305    0.224    0.416    0.848
  0.86- 0.83      254      254       96                2.6         308.71      1.00     0.408    0.312    0.541    0.793
  0.83- 0.80      248      248      100                2.5         260.13      0.90     0.395    0.315    0.552    0.755
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2676     2651      966                2.7        2197.04      2.77     0.121    0.089    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       11588.66     13.34     0.067    0.047    0.073    0.991
  1.77- 1.40      259      108       94    87.0        2.8        3099.48      7.72     0.108    0.079    0.138    0.976
  1.40- 1.21      271      108       95    88.0        2.9        2136.65      5.93     0.136    0.099    0.162    0.979
  1.21- 1.09      263      108       97    89.8        2.7        2008.01      5.36     0.160    0.129    0.207    0.899
  1.09- 1.01      283      108       98    90.7        2.9        1191.20      3.75     0.178    0.130    0.204    0.984
  1.01- 0.95      264      108       97    89.8        2.7         817.85      3.25     0.243    0.188    0.290    0.947
  0.95- 0.90      280      108       97    89.8        2.9         469.35      2.45     0.305    0.224    0.396    0.926
  0.90- 0.86      274      108       98    90.7        2.8         481.70      2.60     0.305    0.224    0.416    0.848
  0.86- 0.83      254      108       96    88.9        2.6         308.71      1.65     0.408    0.312    0.541    0.793
  0.83- 0.80      248      111      100    90.1        2.5         260.13      1.46     0.395    0.315    0.552    0.755
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2651     1083      966    89.2        2.7        2197.04      4.72     0.121    0.089    0.145    0.988
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7298/exp_7298_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2651 reflections on 496 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5517 reflections on 40 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4515 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_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_7298\struct\olex2_exp_7298_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\temp\*.*)
AC6 unit cell: 6.56451 7.96104 18.85233 89.68671 93.59354 90.04249
PRO INFO: User interrupt from dialog (Thu Sep 19 12:40:12 2024)
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_7298\struct\olex2_exp_7298_auto\olex2c.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
PROFFITIO INFO: Removing PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.proffitlock
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: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
