Automated Crystal Structure Validation - National Single Crystal X ...

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Evaluation and Performance • The validation scheme has been very successful for Acta Cryst. C & E in setting standards for quality and reliability. • The missed symmetry problem has been solved for the IUCr journals (unfortunately not generally yet: There are still numerous ‘Marshable’ structures). • Most major chemical journals currently have now some form of a validation scheme implemented. • Recently included: FCF validation
FCF-VALIDATION - Check of the CIF & FCF data Consistency (including R-values, cell dimensions) - Check of Completeness of the reflection data set. - Automatic Detection of ignored twinning - Detection of Applied Twinning Correction without having been Reported in the paper. - Validity check of the reported Flack parameter value against the Hooft parameter value. - Analysis of the details of the Difference Density Fourier Map for unreported features.
Page 1 and 2: Automated Crystal Structure Validat
Page 3 and 4: Is this a reasonable ORTEP Rotate
Page 5 and 6: The CIF Standard Solution • The I
Page 7 and 8: How is Validation Currently Impleme
Page 9 and 10: VALIDATION ALERT TYPES 1 - CIF Cons
Page 12 and 13: Which Key Validation Issues are Add
Page 16 and 17: Sloppy, Novice or Fraudulent • E
Page 18 and 19: NO 2
Page 20 and 21: The Ultimate Shame • Recently a w
Page 22 and 23: Comparison of the Observed data for

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