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548 MUL
Crystal structure refinement : a crystallographers guide to SHELXL / Peter Müller [and four others] ; edited by Peter Müller.

Müller, Peter, 1970-
Herbst-Irmer, Regine.
Spek, Anthony.
Schneider, Thomas.
Sawaya, Michael.
Oxford : Oxford University Press, 2006.
International Union of Crystallography texts on crystallography ; 8
Crystals -- Structure.
Crystals -- Refining.
Crystals -- Data processing.
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.--Publisher.
Contents: 1. SHELXL -- 2. Crystal structure refinement -- 3. Hydrogen atoms -- 4. Atom type assignment -- 5. Disorder -- 6. Pseudo-symmetry / Peter Müller -- 7. Twinning / Regine Herbst-Irmer -- 8. Artefacts / Peter Müller -- 9. Structure validation / Anthony L. Spek -- 10. Protein refinement / Thomas R. Schneider -- 11. Protein structure (cross) validation / Michael R. Sawaya -- 12. General remarks / Peter Müller.
Technical support is not provided for this free CD-ROM.
This CD-ROM should run automatically on computers running Microsoft® Windows.® If it does not happen or you are using a computer running Mac OS® please run the file SHELXL.html.
xvii, 213 pages :  illustrations ;  24 cm. +  1 CD-ROM (4 3/4 in.).
Includes bibliographical references (p. [204]-210) and index.
9780198570769 hardback