Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

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Peter Muller (, Department of Chemistry, MIT) Regine Herbst-Irmer (, University of Gottingen)

Crystal Structure Refinement

A Crystallographer's Guide to SHELXL

Peter Muller (, Department of Chemistry, MIT), Regine Herbst-Irmer (, University of Gottingen), Anthony Spek (, Utrecht University) , Thomas Schneider (, FIRC Institute of Molecular Oncology)

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English

Oxford University Press
13 July 2006

Condensed matter physics (liquid state & solid state physics); Analytical chemistry; Solid state chemistry; Crystallography; Materials science

Series: International Union of Crystallography Texts on Crystallography

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.

By: Peter Muller ( Department of Chemistry MIT), Regine Herbst-Irmer (, University of Gottingen), Anthony Spek (, Utrecht University), Thomas Schneider (, FIRC Institute of Molecular Oncology), Michael Sawaya (, University of California, Los Angeles)
Imprint: Oxford University Press
Country of Publication: United Kingdom
Volume: 8
Dimensions: Height: 242mm, Width: 162mm, Spine: 19mm
Weight: 1g
ISBN: 9780198570769
ISBN 10: 0198570767
Series: International Union of Crystallography Texts on Crystallography
Pages: 232
Publication Date: 13 July 2006
Audience: Professional and scholarly , Undergraduate
Format: Hardback
Publisher's Status: Active

"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 Göttingen Tammannstr. 4 D-37077 Göttingen, Germany Prof. Dr. Anthony L. Spek Laboratory of Crystal and Structural Chemistry Bijvoet Center for Biomolecular Research Utrecht University Padualaan 8 3584 CH Utrecht, The Netherlands Dr. Thomas R. Schneider IFOM - The FIRC Institute of Molecular Oncology Biocrystallography and Structural Bioinformatics Via Adamello 16 I-20139 Milan, Italy Dr. Michael R. Sawaya Research Faculty, UCLA Technology Center University of California Los Angeles Box 951662 Los Angeles, CA 90095-1662, USA Peter Muller has worked in George Sheldrick's research group for over five years, where he received a thorough crystallographic education. He studied chemistry and crystallography (M.S. in 1997) and received his Ph.D. with George Sheldrick in 2001 on a thesis entitled ""Problems of Modern High-Resolution Single-Crystal X-Ray Structure Determination"" From 2001 to 2004, he spent three years in Los Angeles as a postdoc in David Eisenberg's group at UCLA. There he worked in the field of molecular and structural biology. Currently, he is the director of the X-ray diffraction facility at MIT. Dr. Müller taught basic and advanced crystallography (both theory and lab classes) in Göttingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany."

Reviews for Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

<br> 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<br> A high quality text. --David J. Watkin, University of Oxford<br>