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Structure factors have been supplied for datablock(s) KMR_YB_28

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
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Structure factor report

Datablock: KMR_YB_28
Bond precision: C-C = 0.0049 A Wavelength=0.71073
Cell: a=32.821(2) b=20.6545(14) c=23.0432(15)
alpha=90 beta=99.910(3) gamma=90
Temperature: 100 K
Calculated Reported
Volume 15387.9(17) 15388.2(18)
Space group C 2/c C 2/c
Hall group -C 2yc -C 2yc
Moiety formula C72 H66 Ir2 N10 O4 S2, 2(Cl) [+ solvent] C72 H66 Ir2 N10 O4 S2, 2(Cl)
Sum formula C72 H66 Cl2 Ir2 N10 O4 S2 [+ solvent] C72 H66 Cl2 Ir2 N10 O4 S2
Mr 1654.81 1654.76
Dx,g cm-3 1.429 1.429
Z 8 8
Mu (mm-1) 3.630 3.630
F000 6560.0 6560.0
F000' 6543.65
h,k,lmax 43,27,30 43,27,30
Nref 19262 19183
Tmin,Tmax 0.745,0.897 0.609,0.746
Tmin' 0.414
Correction method= # Reported T Limits: Tmin=0.609 Tmax=0.746 AbsCorr = MULTI-SCAN
Data completeness= 0.996 Theta(max)= 28.369
R(reflections)= 0.0257( 15558) wR2(reflections)= 0.0619( 19183)
S = 1.036 Npar= 928 
The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

Alert level C
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.026 Report
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.55Ang From Cl2            -1.54 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H3        .      -0.37 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H52       .      -0.36 eA-3  

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         33 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         23 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
              H3      H8                                                        
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      50.08 Why ? 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          7 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT230_ALERT_2_G Hirshfeld Test Diff for    C50      --C157     .        7.7 s.u.  
PLAT230_ALERT_2_G Hirshfeld Test Diff for    C50      --C57      .        6.3 s.u.  
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        19% Note  
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        456 Note  
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         79 Note  
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.9 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.490 Note  
              Predicted wR2: Based on SigI**2  2.49 or SHELX Weight  5.98 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          2 Info  

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  19 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   6 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check
Publication of your CIF

You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 23/04/2026; check.def file version of 30/03/2026
Datablock KMR_YB_28 - ellipsoid plot
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