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

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Sloppy, Novice or Fraudulent • Errors are easily made and unfortunately not always discernable from fraud. • Wrong element type assignments can be caused as part of an incorrect analysis of an unintended reaction product. • Alternative element types can be (and have been) substituted deliberately to create a ‘new publishable’ structures. • Reported and calculated R-values differing in the first relevant digit ! • FCF <strong>Validation</strong> is the tool to sort out this type of issues.
Published structure is claimed to form an infinite hydrogen bonded chain However: This structure does not include a dicarboxylic acid but the previously published para-nitrobenzoic acid. PROOF: Difference map calculated without the 2 carboxylic H-atoms
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 14 and 15: Evaluation and Performance • The
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

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

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