Single-crystal structure validation with the programPLATON
2003/01/21 by A. L. Spek, Anthony L. Spek · 13,997 citations
Chemistry · Materials Science · #Computer science #Crystallization and Solubility Studies #Crystallography and molecular interactions #Programming language #Section (typography) #Set (abstract data type) #X-ray Diffraction in Crystallography
paper · pdf · doi:10.1107/s0021889802022112
published in Journal of Applied Crystallography 36(1), 7-13 (Wiley)
openalex publication_date 2003/01/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures. In this way, many errors in published papers can be avoided. The validation software generates a set of ALERTS detailing issues to be addressed by the experimenter, author, referee and publication journal. Validation was pioneered by the IUCr journal Acta Crystallographica Section C and is currently standard procedure for structures submitted for publication in all IUCr journals. The implementation of validation procedures by other journals is in progress. This paper describes the concepts of validation and the classes of checks that are carried out by the program PLATON as part of the IUCr checkCIF facility. PLATON validation can be run at any stage of the structure refinement, independent of the structure determination package used, and is recommended for use as a routine tool during or at least at the completion of every structure determination. Two examples are discussed where proper validation procedures could have avoided the publication of incorrect structures that had serious consequences for the chemistry involved.
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