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Understanding Single-Crystal X-Ray Crystallography

ISBN: 978-3-527-32677-8
831 pages
March 2010
Understanding Single-Crystal X-Ray Crystallography (3527326774) cover image
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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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
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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.
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"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)
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