Crystal Structure Refinement
A Crystallographer's Guide to SHELXL
Series: International Union of Crystallography Texts on Crystallography; 8;
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Product details:
- Publisher OUP Oxford
- Date of Publication 13 July 2006
- ISBN 9780198570769
- Binding Hardback
- No. of pages232 pages
- Size 242x162x18 mm
- Weight 542 g
- Language English
- Illustrations 76 line drawings and 4 halftones 0
Categories
Short description:
This book is a mixture of textbook and tutorial. As Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been addressed by textbooks so far. In each of the chapters the book gives examples, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.
MoreLong description:
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.
`A key purchase for a wide population of scientists engaged in crystal structure determination...The depth of coverage of important topics such as twinning and disorder will be very valuable to structural scientists, and will provide information and an approach that is not currently available.
'
Alexander J. Blake, University of Nottingham
Table of Contents:
SHELXL
Crystal Structure Refinement
Hydrogen Atoms
Atom Type Assignment
Disorder
Pseudo Symmetry
Twinning
Artefacts
Structure Validation
Protein Refinement with SHELXL
Protein Structure (Cross) Validation
General Remarks
