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Crystal Structure RefinementA Crystallographer's Guide to SHELXL$
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Peter Müller, Regine Herbst-Irmer, Anthony L. Spek, Thomas R. Schneider, and Michael R. Sawaya

Print publication date: 2006

Print ISBN-13: 9780198570769

Published to Oxford Scholarship Online: September 2010

DOI: 10.1093/acprof:oso/9780198570769.001.0001

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Structure validation

Structure validation

Chapter:
(p.159) 9 Structure validation
Source:
Crystal Structure Refinement
Author(s):

Anthony L. Spek

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780198570769.003.0009

This chapter points out some of the more common and avoidable pitfalls of structure determination. It discusses readily available computer software that generates appropriate alerts when something unusual or inconsistent is detected. A crystal structure determination is not finished with the refinement to convergence of the structural model parameters, but the model has to be analyzed in detail in a process called structure validation. In particular, the model should make chemical sense. An incorrect model may easily lead to disastrous conclusions about the underlying chemistry. The following topics are addressed in detail: missed symmetry, voids, displacement ellipsoids, bond lengths and angles, atom type assignment, intermolecular contacts, hydrogen bonds, connectivity, disorder, reflection data, and refinement parameters.

Keywords:   missed symmetry, voids, displacement ellipsoids, bond lengths, atom type assignment, intermolecular contacts, hydrogen bonds, connectivity, disorder

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