Crystal Structure Analysis Principles and Practice

by Clegg, William; Blake, Alexander J; Cole, Jacqueline M; Evans, John S O; Main, Peter; Parsons, Simon; Watkin, David J

• ISBN13: 9780199219476
• ISBN10: 0199219478
• Edition: 2nd
• Format: Paperback
• Copyright: 2009-08-31
• Publisher: Oxford University Press

Summary

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

Author Biography

William Clegg:
Formerly Wissenschaftlicher Assistant at the University of Gottingen in Germany, two Joint Appointments at Daresbury Laboratory, Founding Joint Editor of Acta Crystallographica Section E, BCA Council Member, RSC Corday-Morgan Medal 1985. Alexander J Blake:
Formerly Research Fellow at the University of Edinburgh, previous Chairman of the BCA Chemical Crystallography Group, Deputy Editor of Acta Crystallographica Section C, Vice-President of the British Crystallographic Association, Scientific Director of the BCA CCG Intensive Course on X-ray Structural Analysis.
Jacqueline M Cole:
Formerly Research Associate at the University of Kent and Junior Research Fellow at St Catherine's College Cambridge, BCA Chemical Crystallography Prize 2000, Franco-British Science Prize 2006, Brian Mercer Feasibility Award 2007, RSC SAC Silver Medal 2009. John S O Evans:
Formally Royal Commission for the Exhibition of 1851 Research Fellow at the Inorganic Chemistry Laboratories, Oxford, recipient of the RSC Meldola medal for contributions to solid state chemistry, former honorary secretary/treasurer of the BCA Physical Crystallography Group, chair of the ISIS crystallography panel, scientific co-director of the IoP Structural Condensed Matter Physics Group/BCA PCG residential school on powder diffraction.
Peter Main:
Co-developer of MULTAN program for direct methods in crystallography. Simon Parsons:
Formerly Research Fellow at the University of Oxford and staff crystallographer at the University of Edinburgh, previous Chairman of the BCA Chemical Crystallography Group. David J Watkin:
Coordinator for the program system CRYSTALS, founder of the BCA Intensive Schools, former chairman of the IUCr Computing Commission.

Table of Contents

1. Introduction to diffraction, Peter Main2. Introduction to symmetry and diffraction, William Clegg3. Crystal growth and evaluation, Alexander J. Blake4. Space group determination, William Clegg5. Background theory for data collection, Jacqueline M. Cole6. Practical aspects of data collection, Alexander J. Blake7. Practical aspects of data processing, Alexander J. Blake8. Fourier syntheses, William Clegg9. Patterson syntheses for structure determination, William Clegg10. Direct methods of crystal structure determination, Peter Main11. An introduction to maximum entropy, Peter Main12. Least squares fitting of parameters, Peter Main13. Refinement of crystal structures, David J. Watkins14. Analysis of extended inorganic structures, John S. O. Evans15. The derivation of results, Simon Parsons and William Clegg16. Random and systematic errors, Simon Parsons and William Clegg17. Powder diffraction, John S. O. Evans18. Introduction to twinning, Simon Parsons19. The presentation of results, Alexander J. Blake20. The Crystallographic Information File (CIF), Alexander J. Blake21. Crystallographic databases, Jacqueline M. Cole22. X-ray and neutron sources, William CleggAppendix A: Useful mathematics and formulae, Peter MainAppendix B: Questions and answers