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Structure factors have been supplied for datablock(s) Cherif_BK1

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: Cherif_BK1

Bond precision: C-C = 0.0017 A Wavelength=0.71073

`Cell:`	`a=21.4258(9)`	`b=6.0769(3)`	`c=16.8806(7)`
	`alpha=90`	`beta=101.8279(18)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`2151.23(17)`	`2151.23(17)`
`Space group`	`C 2/c`	`C 2/c`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`C14 H22 Cu N2 Na2 O16`	`C14 H22 Cu N2 Na2 O16`
`Sum formula`	`C14 H22 Cu N2 Na2 O16`	`C14 H22 Cu N2 Na2 O16`
`Mr`	`583.87`	`583.85`
`Dx,g cm-3`	`1.803`	`1.803`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.143`	`1.143`
`F000`	`1196.0`	`1196.0`
`F000'`	`1198.25`
`h,k,lmax`	`31,8,24`	`31,8,24`
`Nref`	`3627`	`3611`
`Tmin,Tmax`	`0.771,0.872`	`0.861,0.975`
`Tmin'`	`0.726`

Correction method= # Reported T Limits: Tmin=0.861 Tmax=0.975 AbsCorr = MULTI-SCAN

Data completeness= 0.996 Theta(max)= 31.657

R(reflections)= 0.0321( 3377) wR2(reflections)= 0.0872( 3611)

S = 1.065 Npar= 193

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  O   Ueq(max)/Ueq(min) Range        3.3 Ratio 
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        7.8 Ratio 
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.4 Note  
PLAT314_ALERT_2_C Small Angle for H2O: Metal-O5       -H5O       .      90.25 Degree
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.57Ang From O8      .       0.56 eA-3  
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.61Ang From O8      .      -0.68 eA-3  
And 3 other PLAT976 Alerts
More ...PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.69Ang From O5      .      -0.42 eA-3  
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.96Ang From O8      .      -0.42 eA-3  
PLAT976_ALERT_2_C Check Calcd Resid. Dens.  0.84Ang From O6      .      -0.41 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12 Note  
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info  
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cu1      --O1       .        5.8 s.u.  
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cu1      --N1       .        6.8 s.u.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H5       ..O3       .       2.64 Ang.  
And 2 other PLAT480 Alerts
More ...PLAT480_ALERT_4_G Long H...A H-Bond Reported H6       ..O1       .       2.63 Ang.  
PLAT480_ALERT_4_G Long H...A H-Bond Reported H6       ..O5       .       2.65 Ang.  
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C5       ..O3       .        118 Degree
And 3 other PLAT484 Alerts
More ...PLAT484_ALERT_4_G Round D-H..A Angle Rep for C5       ..O7       .        143 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C6       ..O1       .        113 Degree
PLAT484_ALERT_4_G Round D-H..A Angle Rep for C6       ..O5       .        166 Degree
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         12 Note  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         16 Note  
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.8 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.197 Note  
              Predicted wR2: Based on SigI**2  3.97 or SHELX Weight  8.19       
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          6 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  18 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   9 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 15/01/2026; check.def file version of 02/01/2026

Datablock Cherif_BK1 - ellipsoid plot

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