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Structure factors have been supplied for datablock(s) QT_1_38_DMSO_Ether

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: QT_1_38_DMSO_Ether

Bond precision: C-C = 0.0013 A Wavelength=0.71073

`Cell:`	`a=9.2939(7)`	`b=7.8914(6)`	`c=10.2359(7)`
	`alpha=90`	`beta=95.338(3)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`747.47(9)`	`747.46(10)`
`Space group`	`P 21/n`	`P 21/n`
`Hall group`	`-P 2yn`	`-P 2yn`
`Moiety formula`	`C14 H12 Cu N2 O10`	`C14 H12 Cu N2 O10`
`Sum formula`	`C14 H12 Cu N2 O10`	`C14 H12 Cu N2 O10`
`Mr`	`431.81`	`431.80`
`Dx,g cm-3`	`1.919`	`1.919`
`Z`	`2`	`2`
`Mu (mm-1)`	`1.529`	`1.529`
`F000`	`438.0`	`438.0`
`F000'`	`438.89`
`h,k,lmax`	`13,11,15`	`13,11,15`
`Nref`	`2535`	`2512`
`Tmin,Tmax`	`0.817,0.926`	`0.808,0.928`
`Tmin'`	`0.795`

Correction method= # Reported T Limits: Tmin=0.808 Tmax=0.928 AbsCorr = MULTI-SCAN

Data completeness= 0.991 Theta(max)= 31.711

R(reflections)= 0.0189( 2372) wR2(reflections)= 0.0505( 2512)

S = 1.105 Npar= 132

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
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.54 Ang.  
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
                0  1  1,   1  0  1,   1  1  2,   1  0  3,                       
Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
              H3                                                                
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check 
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cu1      --O1       .       13.7 s.u.  
And 2 other PLAT232 Alerts
More ...PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cu1      --O5       .       10.0 s.u.  
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Cu1      --N1       .       15.0 s.u.  
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT794_ALERT_5_G Tentative Bond Valency for Cu1       (II)      .       2.08 Info  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         19 Note  
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note  
                1  0  3,                                                        
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      5.497 Note  
              Predicted wR2: Based on SigI**2  0.92 or SHELX Weight  4.57       
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
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   3 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 QT_1_38_DMSO_Ether - ellipsoid plot

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