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High-throughput chemical crystallography (HTCC): meeting and greeting the combichem challenge

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In this article, possibilities for high-throughput single crystal structure determinations and analysis of results, currently being developed in the author's laboratory, are reviewed. Methods for the automated insertion of mounted crystals on the goniometer of a diffractometer, collection and processing of cell and intensity data, and the automated solution of structures are described. Details are given of experiments that show how rapid data collections are possible, along with an assessment of the effects of crystal mis-centring. Both show robustness in relation to obtaining data of an acceptable quality. Details are also presented of developments in the automated analysis of structures, in terms of assessment of similarities between crystal structures of families of compounds, co-crystals, polymorphs and pseudopolymorphs. Finally, the article invites debate on ways in which the increasing quantity of structure and property data can be effectively disseminated.
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Keywords: Automation; Crystal structures; Data mining; Dissemination; High throughput

Document Type: Research Article

Publication date: January 1, 2004

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