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Structure factors have been supplied for datablock(s) AG_2_49

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: AG_2_49

Bond precision: C-C = 0.0032 A Wavelength=0.71073

`Cell:`	`a=20.946(3)`	`b=12.0980(11)`	`c=17.8697(16)`
	`alpha=90`	`beta=112.279(7)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`4190.2(8)`	`4190.2(8)`
`Space group`	`C 2/c`	`C 2/c`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`C48 H42 D12 O6 Ru2 S2`	`C48 H42 D12 O6 Ru2 S2`
`Sum formula`	`C48 H42 D12 O6 Ru2 S2`	`C48 H42 D12 O6 Ru2 S2`
`Mr`	`1005.20`	`1005.24`
`Dx,g cm-3`	`1.593`	`1.593`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.871`	`0.871`
`F000`	`2040.0`	`2040.0`
`F000'`	`2031.61`
`h,k,lmax`	`24,14,21`	`24,14,21`
`Nref`	`3762`	`3760`
`Tmin,Tmax`	`0.910,0.933`	`0.814,0.888`
`Tmin'`	`0.862`

Correction method= # Reported T Limits: Tmin=0.814 Tmax=0.888 AbsCorr = MULTI-SCAN

Data completeness= 0.999 Theta(max)= 25.153

R(reflections)= 0.0229( 3341) wR2(reflections)= 0.0563( 3760)

S = 1.069 Npar= 267

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 G
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms          6 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      11.69 Why ? 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C19 Check 
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        78% Note  
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.138 Note  
              Predicted wR2: Based on SigI**2  1.79 or SHELX Weight  5.27 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          8 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

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

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PLATON version of 23/04/2026; check.def file version of 30/03/2026

Datablock AG_2_49 - ellipsoid plot

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