Crystal Structure Analysis A Primer

by Glusker, Jenny Pickworth; Trueblood, Kenneth N.

• ISBN13: 9780199576357
• ISBN10: 0199576351
• Edition: 3rd
• Format: Paperback
• Copyright: 2010-07-15
• Publisher: Oxford University Press

Summary

This book aims to explain how and why the detailed three-dimensional architecture of molecules can be determined by an analysis of the diffraction patterns obtained when X rays or neutrons are scattered by the atoms in single crystals. Part I deals with the nature of the crystalline state,diffraction generally, and diffraction by crystals in particular, and, briefly, the experimental procedures that are used. Part II examines the problem of converting the experimentally obtained data into a model of the atomic arrangement that scattered these beams. Part III is concerned with thetechniques for refining the approximate structure to the degree warranted by the experimental data. It also describes the many types of information that can be learned by modern crystal structure analysis. There is a glossary of terms used and several appendixes to which most of the mathematicaldetails have been relegated.

Author Biography

Jenny Pickworth Glusker is Senior Member Emeritus at the Institute for Cancer Research, Fox Chase Cancer Center, Philadelphia, PA, and Adjunct Professor of Biochemistry and Biophysics at the University of Pennsylvania.

The late Kenneth N. Trueblood taught at UCLA for most of his career. For his profound influence on beginning chemistry students, he received the first UCLA Distinguished Teaching award (1961) and the national award for excellence in teaching given by the Manufacturing Chemists Association in 1978.

Table of Contents

I: CRYSTALS AND DIFFRACTION
1. Introduction
2. Crystals
3. Diffraction
4. Experimental Measurements
II: DIFFRACTION PATTERNS AND THEIR ANALYSIS
5. The Diffraction Pattern Obtained
6. The Phase Problem
7. Symmetry and Space Groups
8. The Derivation of Trial Structures: I. Analytical Methods of Direct Phase Determination
9. The Derivation of Trial Structures: II. Patterson, Heavy Atom, and Isomorphous Replacement Methods
10. Anomalous Dispersion and Absolute Configuration
III: STRUCTURE REFINEMENT AND STRUCTURAL INFORMATION
11. Refinement of the Trial Structure
12. Structural Parameters: Analysis of Results
13. Micro- and Noncrystalline Structures
14. Outline of a Crystal Structure Determination