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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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The derivation of results

The derivation of results

(p.205) 15 The derivation of results
Crystal Structure Analysis

Simon Parsons

William Clegg

Oxford University Press

This chapter takes the next step beyond the refinement of a crystal structure, to look at the meaning and significance of the results. Various geometrical features can be calculated from atomic coordinates: bond lengths and angles, other interatomic distances, torsion angles, etc., all with associated standard uncertainties, the values of which are important for assessing the significance of differences. Least-squares planes can be fitted to groups of atoms, and dihedral angles calculated between pairs of planes. Various parameters are used to describe ring conformations. Hydrogen bonding is one of the intermolecular interactions for which geometrical criteria have been established. Atomic displacement parameters can be analysed in terms of correlated motion of rigid groups. Mathematical formulae are presented for many of these calculations.

Keywords:   geometry, distances, angles, standard uncertainties, significance, least-squares planes, dihedral angles, conformation, hydrogen bonding, rigid body

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