X-Ray Structure Determination

Closely follows an actual structural determination. After some introductory material on the nature of x-rays, the diffraction process, and the internal geometry of crystals, the selection and preparation of a crystal are considered. Techniques of measuring raw x-ray data are covered, plus their reduction into a useable form. The second part discusses both traditional and novel methods of solving the ``phase'' problem, the principal difficulty in x-ray structure determination. The third part considers how to extract the most information from the data and how to evaluate its reliability. Finally, there is a discussion of sources of error in practice and interpretation.

PRELIMINARY STAGES. X-Rays. Diffraction of X-Rays. Crystals, Symmetry, and Space Groups. Crystals and Their Properties. Geometric Data Collection. Intensity Data Collection. Data Reduction. Theory of Structure Factors and Fourier Syntheses. Calculation of Structure Factors and Fourier Syntheses. THE PHASE PROBLEM. The Phase Problem. Direct Methods. Patterson Methods. Heavy Atom Methods. Search Methods. Completing the Structure. REFINEMENT AND RESULTS. Refinement of Crystal Structures. Random and Systematic Errors. Derived Results. Ambiguities and Uncertainties. Appendices. Index.