Principles and Practice
This text focuses on the practical aspects of crystal structure analysis and provides the necessary conceptual framework for understanding and applying the technique. Many worked examples, problems with answers, and illustrations are included throughout to reinforce the material presented. Significantly updated from the first edition.
This text focuses on the practical aspects of crystal structure analysis, and provides the necessary conceptual framework for understanding and applying the technique. By choosing an approach that does not put too much emphasis on the mathematics involved, the book gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results. The technique described is a core experimental method in modern structural chemistry, and plays an ever more important role in the careers of graduate students, postdoctoral and academic staff in chemistry, and final-year undergraduates. Much of the material of the first edition has been significantly updated and expanded, and some new topics have been added. The approach to several of the topics has changed, reflecting the book's new authorship, and recent developments in the subject.
1. Introduction to diffraction; 2. Introduction to symmetry and diffraction; 3. Crystal growth and evaluation; 4. Space group determination; 5. Background theory for data collection; 6. Practical aspects of data collection; 7. Practical aspects of data processing; 8. Fourier syntheses; 9. Patterson syntheses for structure determination; 10. Direct methods of crystal structure determination; 11. An introduction to maximum entropy; 12. Least squares fitting of parameters; 13. Refinement of crystal structures; 14. Analysis of extended inorganic structures; 15. The derivation of results; 16. Random and systematic errors; 17. Powder diffraction; 18. Introduction to twinning; 19. The presentation of results; 20. The Crystallographic Information File (CIF); 21. Crystallographic databases; 22. X-ray and neutron sources; Appendix A: Useful mathematics and formulae; Appendix B: Questions and answers