Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography) [Hardcover]

Peter Mï¿1/2ller (Author), Regine Herbst-Irmer (Author), Anthony Spek (Author), Thomas Schneider (Author), Michael Sawaya (Author)

Book Description

ISBN-10: 0198570767 | ISBN-13: 978-0198570769 | Publication Date: September 7, 2006

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.

Editorial Reviews

Review

"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

"A high quality text."--David J. Watkin, University of Oxford

About the Author

Dr. Peter M�ller
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 G�ttingen
Tammannstr. 4
D-37077 G�ttingen, 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 M�ller 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. M�ller taught basic and advanced crystallography (both theory and lab classes) in G�ttingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany.

For further details please see also online CV: http://web.mit.edu/x-ray/pmueller/CV.html>

Product Details

• Hardcover: 232 pages
• Publisher: Oxford University Press, USA (September 7, 2006)
• Language: English
• ISBN-10: 0198570767
• ISBN-13: 978-0198570769
• Product Dimensions: 9.2 x 6 x 0.6 inches
• Shipping Weight: 1.2 pounds (View shipping rates and policies)
• Average Customer Review: 4.5 out of 5 stars  See all reviews (4 customer reviews)
• Amazon Best Sellers Rank: #545,192 in Books (See Top 100 in Books)
  • #46 in Books > Professional & Technical > Professional Science > Chemistry > Crystallography

Customer Reviews

Most Helpful Customer Reviews

2 of 2 people found the following review helpful:

5.0 out of 5 stars Great for Everyone....., April 25, 2007

By 

Curtis Moore - See all my reviews
(REAL NAME)   

Amazon Verified Purchase

This review is from: Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography) (Hardcover)

If your a beginner or intermediate this book is great for you. The Shelx manual is as hard to read as a normal manual tends to be. This book takes you through a lot of things step by step and is a good accompanying text to the manual. Its well worth the money and written by someone who knows what he is talking about....

1 of 1 people found the following review helpful:

5.0 out of 5 stars Excellent handbook for advanced beginners, May 20, 2009

By 

Andreas Fischer "Andif" (Stockholm, Sweden) - See all my reviews
(REAL NAME)   

This review is from: Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography) (Hardcover)

This book is an excellent source of information for beginners that have proceeded beyond the first steps of structure determination and even for experienced users. It is most likely not a book one would read all the way through (even though that is possible). However, it contains lots of useful examples how different problems in structure determination can be dealt with. I had been working with structure determinations for more than ten years when I bought the book and I have learnt lots from it since then. (As a crystallographer, you will encounter problems you've never seen before until your terminal breath ...). It is a very nice complement to Massa's book, which gives you the theoretical background and enables you getting started. Many people use the SHELX programs. If you are about staring using them, these two books are strongly recommended (and the manual, of course ...).

1 of 2 people found the following review helpful:

3.0 out of 5 stars A good book for SHELXL, but use of the program manual could replace the book., January 28, 2008

By 

G. Silva (NV USA) - See all my reviews
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This review is from: Crystal Structure Refinement: A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography) (Hardcover)

The book gives some examples on how to deal with some problems that might encounter while solving a structure. However, I suggest refer to the SHELXL user manual if one is just need to learn the software.