Crystal Structure Analysis

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 1 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 the techniques 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 mathematical details have been relegated.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