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

More documents

Recommendations

Info

WHAT ARE THE VALIDATION QUESTIONS Single Crystal Structure Validation addresses three simple but important questions: 1 – Is the reported information complete 2 – What is the quality of the analysis 3 – Is the Structure Correct
How is Validation Currently Implemented • Validation checks on CIF data can be executed at any time, both in-house (PLATON/CHECK) or through the WEB-based IUCr CHECKCIF server. • A file, check.def, defines the issues that are tested (currently more than 400) with levels of severity and associated explanation and advise. (www.cryst.chem.uu.nl/platon/CIF-VALIDATION.pdf) • Most non-trivial tests on the IUCr CheckCIF server are executed with routines in the program PLATON. (Identified as PLATxyz)
Page 1 and 2: Automated Crystal Structure Validat
Page 3 and 4: Is this a reasonable ORTEP Rotate
Page 5: The CIF Standard Solution • The I
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 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 ...

Create successful ePaper yourself

Delete template?

Save as template?