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Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database

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http://scripts.iucr.org/cgi-bin/paper?S2052520619013040
Original languageEnglish
JournalActa Crystallographica Section B Structural Science Crystal Engineering and Materials
Volume75
Issue number6
Early online date14 Nov 2019
DOIs
Publication statusE-pub ahead of print - 14 Nov 2019

Abstract

The Cambridge Structural Database (CSD) currently contains over 400,000 transition metalcontaining entries, however many entries still lack curated oxidation state assignments. Surveying and editing the remaining entries would be far too resource- and time-intensive to be carried out manually. Here we present a highly reliable automated workflow for oxidation state assignment in transition metal coordination complexes via CSD Python API scripts. We discuss the strengths and limitations of the Bond Valence Sum (BVS) method and explore the use of complementary methods for improved assignment confidence. In total, four complementary techniques have been implemented in this study. The resulting workflow overcomes the limitations of the BVS approach, widening the applicability of an automated procedure to more CSD entries. Assignments are successful for 99% of cases where a high consensus between different methodologies is observed. Out of a total number of 54,999 unique metals atoms in a test data set the procedure yielded the correct oxidation state in 47,072 (86%) of cases.

ID: 121417788