ENGLISH

Crystal Structure Refinement: A Crystallographer's Guide to Shelxl

By Peter Müller , Regine Herbst-Irmer , Anthony Spek , Thomas Schneider , Michael Sawaya

Book information

Publisher
Oxford University Press, USA
Year
2006
ISBN
9780198570769, 0198570767
LCC
QD921 .C772 2006
Open Library ID
OL17923047M
Language
english
Format
PDF
Filesize
3 MB (3438090 bytes)
Series
International Union of Crystallography Texts on Crystallography
Pages
232\232
Library
mexmat
Time added
2009-07-20 03:45:11

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.

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