Crystal Structure Refinement: A Crystallographers Guide to SHELXL

Hardcover | July 13, 2006

byPeter Muller, Regine Herbst-Irmer, Anthony Spek

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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 briefsurvey 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 therefinement 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 aCD-ROM with all files necessary to reproduce the refinements.

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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 briefsurvey of crystal structure refinement is p...

Dr. Peter Muller Department of Chemistry Massachusetts Institute of Technology 77 Massachusetts Avenue, Building 2, Room 325 Cambridge, MA 02139, USA Dr. Regine Herbst-Irmer Department of Structural Chemistry Institute of Inorganic Chemistry University of Gottingen Tammannstr. 4 D-37077 Gottingen, Germany Prof. Dr. Anth...

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Format:HardcoverDimensions:232 pages, 9.21 × 6.14 × 0.73 inPublished:July 13, 2006Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0198570767

ISBN - 13:9780198570769

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Table of Contents

1. Sheldrick/Muller: SHELXL2. Muller: Crystal Structure Refinement3. Muller: Hydrogen Atoms4. Muller: Atom Type Assignment5. Muller: Disorder6. Muller: Pseudo Symmetry7. Herbst-Irmer: Twinning8. Muller: Artefacts9. Spek: Structure Validation10. Schneider: Protein Refinement with SHELXL11. Sawaya: Protein Structure (Cross) Validation12. Muller: General Remarks

Editorial Reviews

`A high quality text.'David J. Watkin, University of Oxford