Deducing chemical structure from crystallographically determined atomic coordinates.

ABSTRACT: An improved algorithm has been developed for assigning chemical structures to incoming entries to the Cambridge Structural Database, using only the information available in the deposited CIF. Steps in the algorithm include detection of bonds, selection of polymer unit, resolution of disorder, and assignment of bond types and formal charges. The chief difficulty is posed by the large number of metallo-organic crystal structures that must be processed, given our aspiration that assigned chemical structures should accurately reflect properties such as the oxidation states of metals and redox-active ligands, metal coordination numbers and hapticities, and the aromaticity or otherwise of metal ligands. Other complications arise from disorder, especially when it is symmetry imposed or modelled w

SUBMITTER: Bruno IJ 

PROVIDER: S-EPMC3143025 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature