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Structure factors have been supplied for datablock(s) AC_0004Y
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_0004Y
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Bond precision:
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C-C = 0.0041 A
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Wavelength=0.71073
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Cell:
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a=10.8324(7)
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b=17.5137(12)
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c=18.6140(12)
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alpha=93.320(3)
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beta=101.013(3)
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gamma=103.885(3)
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Temperature:
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100 K
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Calculated
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Reported
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Volume
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3345.0(4)
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3345.0(4)
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Space group
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P -1
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P -1
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Hall group
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-P 1
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-P 1
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Moiety formula
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C68 H50 F18 O16 Y2
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C68 H50 F18 O16 Y2
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Sum formula
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C68 H50 F18 O16 Y2
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C68 H50 F18 O16 Y2
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Mr
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1642.90
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1642.90
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Dx,g cm-3
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1.631
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1.631
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Z
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2
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2
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Mu (mm-1)
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1.845
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1.845
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F000
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1652.0
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1652.0
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F000'
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1642.03
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h,k,lmax
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13,21,23
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13,21,22
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Nref
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13276
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13202
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Tmin,Tmax
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0.856,0.929
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0.837,0.942
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Tmin'
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0.832
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Correction method= # Reported T Limits: Tmin=0.837 Tmax=0.942 AbsCorr = MULTI-SCAN
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Data completeness= 0.994
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Theta(max)= 26.080
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R(reflections)= 0.0382( 9611)
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wR2(reflections)= 0.0828( 13202)
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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 F Ueq(max)/Ueq(min) Range 3.9 Ratio
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 6 Report
-8 4 16, -8 4 17, -8 5 17, -8 4 18, -9 5 18, -9 6 18,
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 1 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 1 Report
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note) 0.003 Degree
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report
PLAT242_ALERT_2_G Low MainResAtom Ueq as Compared to Neighbours C24 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Y1 (III) . 3.39 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Y2 (III) . 3.37 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 7 Note
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.55 Note
0 1 0, 0 0 1,
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 62 Note
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 2.079 Note
Predicted wR2: Based on SigI**2 3.99 or SHELX Weight 8.15 Note
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
13 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
3 ALERT type 4 Improvement, methodology, query or suggestion
3 ALERT type 5 Informative message, check
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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.
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you should upload your CIF via
the web.
If your CIF is to form part of a submission to another
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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 AC_0004Y - ellipsoid plot |
|
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