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Crystal Structure AnalysisPrinciples and Practice$
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William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin

Print publication date: 2009

Print ISBN-13: 9780199219469

Published to Oxford Scholarship Online: September 2009

DOI: 10.1093/acprof:oso/9780199219469.001.0001

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Refinement of crystal structures

Refinement of crystal structures

(p.169) 13 Refinement of crystal structures
Crystal Structure Analysis

David Watkin

Oxford University Press

This chapter gives practical examples of structure refinement in crystallography. The fundamental equations are given, particularly for structure factors calculated from an atomic model of the structure. The purposes of refinement are discussed, with reference to problems that may be encountered when carrying it out, including the limitations imposed by the data quality and resolution. The impact of some reflections on particular parameters is leverage and needs to be assessed. Weak reflections may have important information content. Weights and standard uncertainties have to be handled correctly, as must systematic trends in R values or other indicators as a function of Bragg angle, intensity, or other variables. The merits of different kinds of refinement (e.g., F versus F2) are examined. Tools for handling difficult refinements include constraints, restraints, the selection of appropriate parameters and their definition. Incorrect or pseudo-symmetry can strongly affect refinement.

Keywords:   refinement, parameters, data, resolution, leverage, weights, systematic trends, constraints, restraints, pseudo-symmetry

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