The assignment and validation of metal oxidation states in the Cambridge structural database

Gregory P. Shields, Paul R. Raithby, Frank H. Allen, W. D.Samuel Motherwell

Research output: Contribution to journalArticle

83 Citations (Scopus)

Abstract

A methodology has been developed for the semi-automatic assignment and checking of formal oxidation states for metal atoms in the majority of metallo-organic complexes stored in the Cambridge Structural Database (CSD). The method uses both chemical connectivity and bond-length data, via ligand donor group templates and bond-valence sums, respectively. In order to use bond-length data, the CSD program QUEST has been modified to allow the coordination sphere of metal atoms to be recalculated using user-defined criteria at search time. The new methodology has been used successfully to validate the +1, +2 and +3 oxidation states in 743 four-coordinate copper complexes in the CSD for which atomic coordinates are available in ca 99% of structures using one or other method, and both succeed for >86% of structures.

Original languageEnglish
Pages (from-to)455-465
Number of pages11
JournalActa Crystallographica Section B: Structural Science
Volume56
Issue number3
DOIs
Publication statusPublished - Jun 2000

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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