Crystal Structure Refinement

Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas Schneider, Michael Sawaya - Collection International Union of Crystallography Monographs on Crystallography

232 pages, parution le 13/07/2006

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Résumé

Based on SHELXL, by far the world's most widely used computer program for refinement of crystal structures.
Mixture of textbook and tutorial: detailed examples, and all files required to reproduce the refinements are provided on a CD-ROM.
Addresses wide variety of potential buyers: students, postdocs, faculty, scientists in academia and industry.
New and needed: clear lack of documentation and training for SHELXL which this book will help to rectify.

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.

L'auteur - Peter Müller

Peter Müller est ingénieur informaticien et a été un collaborateur scientifique de l'Institut Max-Planck d'informatique. Il est aujourd'hui consultant dans le domaine des technologies de l'information.

Sommaire

SHELXL , Sheldrick/Müller
Crystal Structure Refinement , Müller
Hydrogen Atoms , Müller
Atom Type Assignment , Müller
Disorder , Müller
Pseudo Symmetry , Müller
Twinning , Herbst-Irmer
Artefacts , Müller
Structure Validation , Spek
Protein Refinement with SHELXL , Schneider
Protein Structure (Cross) Validation , Sawaya
General Remarks , Müller

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Caractéristiques techniques

	PAPIER
Éditeur(s)	Oxford University Press
Auteur(s)	Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas Schneider, Michael Sawaya
Collection	International Union of Crystallography Monographs on Crystallography
Parution	13/07/2006
Nb. de pages	232
Format	15 x 23
Couverture	Relié
Poids	545g
Intérieur	Noir et Blanc
EAN13	9780198570769
ISBN13	978-0-19-857076-9