Understanding Single-Crystal X-Ray Crystallography

Understanding Single-Crystal X-Ray Crystallography

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By (author) Dennis W. Bennett

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  • Publisher: Wiley-VCH Verlag GmbH
  • Format: Paperback | 831 pages
  • Dimensions: 170mm x 240mm x 42mm | 1,578g
  • Publication date: 22 March 2010
  • Publication City/Country: Weinheim
  • ISBN 10: 3527327940
  • ISBN 13: 9783527327942
  • Sales rank: 989,444

Product description

The first textbook for teaching this method to users with little mathematical background logically presents the theory and fundamentals in an easily comprehensible, self-contained way. The result is a must-have for advanced undergraduate students, as well as masters and graduate students and other users of single-crystal X-ray crystallography from many various disciplines.

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Author information

Professor Dennis W. Bennett is a Professor of Chemistry and a member of the Laboratory for the Surface Studies at University of Wisconsin in Milwaukee. His research focuses on the physical-inorganic chemistry of molecular devices and catalytic systems. He holds a BS in Biological Sciences and a PhD in Chemistry, both from the University of Utah, where he also did post-doctoral research in photocatalysis. In more recent years, he was a NIH Senior Fellow at the Medical College of Wisconsin, where he gained expertise in macromolecular crystallography. He has also served as Chair of the Department of Chemistry and Biochemistry at UWM, and as a program manager in Basic Energy Services at the U.S. Department of Energy. Prior to his academic career, he was a research chemist at Phillips Petroleum Corp., and has continued to serve as a consultant to a number of companies and government agencies throughout the U.S. He is the author of over 130 peer-reviewed research publications.

Review quote

"This book is the result of many years of research and practical experience, and overall provides not only useful infomration, but also a sense of the author's character that interested readers may also appreciate." ( Materials World , 1 July 2012) "It is not necessary to follow all the intricate mathematical treatment of matrices, Fourier summation, statistics and so on, in order to derive benefit from the clearly written text and the good range of worked examples". (Chemistry World, 1 January 2011)

Back cover copy

X-ray crystallography is a powerful and widely used method for studying molecular structures. Small crystals of the molecule are created and these are then investigated using an X-ray beam. The crystal scatters the X-rays in a characteristic pattern, which can be analyzed to reveal the exact structure of the molecule. This is the first textbook which examines and explains this method to users with only modest mathematical backgrounds and presents the theory and fundamentals in an easily comprehensible, self-contained way. The result is a must-have for advanced undergraduate students, graduate students, and professional users of single-crystal X-ray crystallography from many various disciplines. In order to aid with learning and understanding, exercises and solutions related to X-ray crystallography can be found on our website: www.wiley-vch.de/publish/en/books/ISBN978-3527-32794-2

Table of contents

CRYSTAL LATTICES The Solid State The Crystal Lattice Vectors in Crystallography Matrices in Crystallography Coordinate Systems in Crystallography CRYSTAL SYMMETRY Symmetry Symmetry Group Theory Point Groups Space Groups CRYSTAL DIFFRACTION: THEORY Electromagnetic Radiation Diffraction CRYSTAL DIFFRACTION: EXPERIMENT The Sphere of Reflection Recording the Diffraction Pattern: Film Methods Recording the Diffraction Pattern: Counter Methods Determining the Orientation Matrix and Unit Cell Refining the Orientation Matrix and Unit Cell Determining the Bravais Lattice The Measurement of Integrated Intensities CRYSTAL DIFFRACTION: DATA Experimental Error Scaling the Intensity Data Determining the Space Group CRYSTAL STRUCTURE SOLUTION: EXPERIMENTAL The Patterson Function Other Experimental Methods Completion of the Structural Solution: Fourier Methods CRYSTAL STRUCTURE SOLUTION: STATISTICAL Direct Methods Other Direct Methods Competion of the Structural Solution: Probability Methods CRYSTAL STRUCTURE REFINEMENT Linear Least Squares Non-Linear Least Squares: Structure Refinement Macromolecular Refinement APPENDIX A Geometric Derivation of Bragg's Law The Fourier Transform: Electron Density & The Structure Factor Determination of the Phase Parameter in the Amplitude Reflectivity Ratio Reflection From a Single Plane A Discussion of Kinematical Models for Extinction Probability Integrals: The Modified Bessel Function Monte Carlo Optimization - A Simple Example Contrained Optimization Taylor Series