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Utilizing organic and organometallic structural data in powder diffraction

Published online by Cambridge University Press:  21 October 2014

Jason C. Cole Open the ORCID record for Jason C. Cole [Opens in a new window] ,
Elena A. Kabova  and
Kenneth Shankland
Jason C. Cole*
Affiliation:
School of Pharmacy, University of Reading, Whiteknights, Reading RG6 6AD, UK
Elena A. Kabova
Affiliation:
School of Pharmacy, University of Reading, Whiteknights, Reading RG6 6AD, UK
Kenneth Shankland
Affiliation:
School of Pharmacy, University of Reading, Whiteknights, Reading RG6 6AD, UK
*
a) Author to whom correspondence should be addressed. Electronic mail: cole@ccdc.cam.ac.uk
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Abstract

The Cambridge Structural Database (CSD) is a database of small molecule organic and organometallic crystal structures elucidated using X-Ray and neutron crystallography. The CSD is distributed alongside a system of software (the Cambridge Structural Database System) to academic and industrial users. The system contains a number of applications (in particular DASH, ConQuest, and Mogul) that can be used to aid crystallographers in the solution and refinement of crystal structures from powder diffraction data, and in the interpretation of crystal structure models (in particular, Mercury). This publication uses a racemic form of ornidazole (Z′ = 3) to illustrate the efficacy of DASH in the crystal structure solution from powder diffraction data. Furthermore, numerous features in Mogul and Mercury that aid crystal structure solution and interpretation of crystallographic data are revised. Finally, a review of a new method for using database-derived geometric information directly in structural solution is presented.

Keywords

CSDMogulDASHMercurypowder diffractionstructure determination

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Type
Technical Articles
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Powder Diffraction , Volume 29 , Supplement S2 , December 2014 , pp. S19 - S30
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Copyright
Copyright © International Centre for Diffraction Data 2014 

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