Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

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Oxford University Press, USA
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Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an introduction to SHELXL in the first chapter, a brief survey of crystal structure refinement is provided. Chapters three and higher 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 short chapters deal with structure validation (one for small molecule structures and one for macromolecules). In each of the chapters the book gives refinement examples, based on the program SHELXL, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.

Product Details

ISBN-13: 9780198570769
Publisher: Oxford University Press, USA
Publication date: 09/07/2006
Series: International Union of Crystallography Texts on Crystallography Series , #8
Edition description: BK&CD-ROM
Pages: 232
Sales rank: 708,048
Product dimensions: 9.30(w) x 6.20(h) x 0.60(d)

Table of Contents

1. SHELXL, Sheldrick/Müller
2. Crystal Structure Refinement, Müller
3. Hydrogen Atoms, Müller
4. Atom Type Assignment, Müller
5. Disorder, Müller
6. Pseudo Symmetry, Müller
7. Twinning, Herbst-Irmer
8. Artefacts, Müller
9. Structure Validation, Spek
10. Protein Refinement with SHELXL, Schneider
11. Protein Structure (Cross) Validation, Sawaya
12. General Remarks, Müller

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