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

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The Ultimate Shame • Recently a whole series of ‘isomorphous’ substitions was detected for an already published structure. • Similar series have now been detected for coordination complexes (Transition metals and lanthanides) • How could referees let those pass • Over 100 structures now retracted • Fraud detected by looking at all papers of the same authors of a ‘strange’ structure (and their institutions)
BogusVariations (with Hirshfeld ALERTS) on the Published <strong>Structure</strong> 2-hydroxy-3,5-nitrobenzoic acid (ZAJGUM)
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 16 and 17: Sloppy, Novice or Fraudulent • E
Page 18 and 19: NO 2
Page 22 and 23: Comparison of the Observed data for

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

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