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Crystal Structure Refinement
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Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Peter Müller, Regine Herbst-Irmer, Anthony L. Spek, Thomas R. Schneider, and Michael R. Sawaya

Abstract

This book covers advanced aspects of practical crystal structure refinement, focusing on practical problems in the everyday life of a crystallographer. After an introduction to SHELXL in the first chapter, the second chapter provides a brief survey of crystal structure refinement. The next few chapters address the various aspects of structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, to disorder, to non-crystallographic symmetry and twinning. One chapter is dedicated to the refinement of macromolecular structures and two shorter chapters deal with struct ... More

Keywords: crystal structure determination, SHELXL, refinement, hydrogen atoms, atom types, disorder, twinning, pseudo-symmetry, artefacts, structure validation

Bibliographic Information

Print publication date: 2006 Print ISBN-13: 9780198570769
Published to Oxford Scholarship Online: September 2010 DOI:10.1093/acprof:oso/9780198570769.001.0001

Authors

Affiliations are at time of print publication.

Peter Müller, author
Department of Chemistry, MIT

Regine Herbst-Irmer, author
University of Gottingen

Anthony L. Spek, author
Utrecht University

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