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Rapid structure determination of the hydrogen-containing compound Cs2C2O4 center dot H2O by joint single-crystal X-ray and powder neutron diffraction

Weller, M.T., Henry, P.F. and Light, M.E. (2007) Rapid structure determination of the hydrogen-containing compound Cs2C2O4 center dot H2O by joint single-crystal X-ray and powder neutron diffraction Acta Crystallographica Section B - Structural Science, 63, (3), pp. 426-432. (doi:10.1107/S0108768107014826).

Record type: Article

Abstract

The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

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More information

Published date: 2007
Keywords: zeolites, refinement, diffractometer, scattering

Identifiers

Local EPrints ID: 54404
URI: http://eprints.soton.ac.uk/id/eprint/54404
ISSN: 0108-7681
PURE UUID: f5d5c5ea-7421-4d9d-836b-1fc994c2b8b2
ORCID for M.E. Light: ORCID iD orcid.org/0000-0002-0585-0843

Catalogue record

Date deposited: 31 Jul 2008
Last modified: 17 Jul 2017 14:35

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Contributors

Author: M.T. Weller
Author: P.F. Henry
Author: M.E. Light ORCID iD

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