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 |
