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Structure factors have been supplied for datablock(s) AC_0002_Y6

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: AC_0002_Y6

Bond precision: C-C = 0.0034 A Wavelength=0.71073

`Cell:`	`a=15.2642(9)`	`b=12.7159(8)`	`c=28.7610(15)`
	`alpha=90`	`beta=90.868(3)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`5581.8(6)`	`5581.8(6)`
`Space group`	`C 2/c`	`C 2/c`
`Hall group`	`-C 2yc`	`-C 2yc`
`Moiety formula`	`C50 H38 F18 O16 Y2`	`C50 H38 F18 O16 Y2`
`Sum formula`	`C50 H38 F18 O16 Y2`	`C50 H38 F18 O16 Y2`
`Mr`	`1414.62`	`1414.62`
`Dx,g cm-3`	`1.683`	`1.683`
`Z`	`4`	`4`
`Mu (mm-1)`	`2.196`	`2.196`
`F000`	`2824.0`	`2824.0`
`F000'`	`2803.90`
`h,k,lmax`	`19,16,37`	`19,16,37`
`Nref`	`6270`	`6258`
`Tmin,Tmax`	`0.854,0.896`	`0.816,0.928`
`Tmin'`	`0.821`

Correction method= # Reported T Limits: Tmin=0.816 Tmax=0.928 AbsCorr = MULTI-SCAN

Data completeness= 0.998 Theta(max)= 27.262

R(reflections)= 0.0346( 4861) wR2(reflections)= 0.0744( 6258)

S = 1.013 Npar= 441

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
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         14 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         14 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      12.59 Why ? 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          3 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0010 Report
PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C26 Check 
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        14% Note  
PLAT794_ALERT_5_G Tentative Bond Valency for Y1        (III)     .       3.37 Info  
PLAT795_ALERT_4_G C-Atom in CIF Coordinate List Out-of-Sequence ..         C8 Note  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        144 Note  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         12 Note  
PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by .          1 Units 
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.282 Note  
              Predicted wR2: Based on SigI**2  3.26 or SHELX Weight  7.35       
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         11 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
  17 ALERT level G = General information/check it is not something unexpected

   1 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
   3 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 15/01/2026; check.def file version of 02/01/2026

Datablock AC_0002_Y6 - ellipsoid plot

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