Understanding Single-Crystal X-Ray Crystallography

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.

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.

Foreword.

Preface.

Acknowledgements.

1 Crystal Lattices.

1.1 The Solid State.

1.2 The Crystal Lattice.

1.3 Vectors in Crystallography.

1.4 Matrices in Crystallography.

1.5 Coordinate Systems in Crystallography.

2 Crystal Symmetry.

2.1 Symmetry.

2.2 Symmetry Group Theory.

2.3 Point Groups.

2.4 Space Groups.

3 Crystal Diffraction: Theory.

3.1 Electromagnetic Radiation.

3.2 Diffraction.

4 Crystal Diffraction: Experiment.

4.1 The Sphere of Reflection.

4.2 Recording the Diffraction Pattern: Film Methods.

4.3 Recording the Diffraction Pattern: Counter Methods.

4.4 Determining the Orientation Matrix and Unit Cell.

4.5 Refining the Orientation Matrix and Unit Cell.

4.6 Determining the Bravais Lattice.

4.7 The Measurement of Integrated Intensities.

5 Crystal Diffraction: Data.

5.1 Experimental Error.

5.2 Scaling the Intensity Data.

5.3 Determining the Space Group.

6 Crystal Structure Solution: Experimental.

6.1 The Patterson Function.

6.2 Other Experimental Methods.

6.3 Completion of the Structural Solution: Fourier Methods.

7 Crystal Structure Solution: Statistical.

7.1 Direct Methods.

7.2 Other Direct Methods.

7.3 Completion of the Structural Solution: Probability Methods.

8 Crystal Structure Refinement.

8.1 Linear Least Squares.

8.2 Non-linear Least Squares: Structure Refinement.

8.3 Macromolecular Refinement.

Appendix.

A A Geometric Derivation of Bragg’s Law.

B The Fourier Transform: Electron Density & The Structure Factor.

C Determination of the Phase Parameter in the Amplitude Reflectivity Ratio.

D Reflection From a Single Plane.

E A Discussion of Kinematical Models for Extinction.

F Probability Integrals: The Modified Bessel Function.

G Monte Carlo Optimization – A Simple Example.

H Constrained Optimization.

I Taylor Series.

Bibliography.

Index.