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Structure Determination from Powder Diffraction Data

Edited by W. I. F. David, K. Shankland, L.B. McCusker, and Ch. Baerlocher

Price: £98.00 (hardback)
ISBN-13: 978-0-19-850091-9
Publication date: 4 April 2002
304 pages, 110 line illus., 234x156 mm
Series: International Union of Crystallography Monographs on Crystallography number 13
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Description

The art of solving a structure from powder diffraction data has developed rapidly over the last ten years to the point where numerous crystal structures, both organic and inorganic, have been solved directly from powder data. However, it is still an art and, in contrast to its single crystal equivalent, is far from routine. The art lies not only in the correct application of a specific experimental technique or computer program, but also in the selection of the optimal path for the problem at hand. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.

Readership: Graduate students, lecturers and researchers in crystallography, physical chemistry, and materials science; all practitioners of powder diffraction in academia and industry; chemists and chemical analysts in the chemical, materials, and pharmaceutical industry

Contents

List of Contributors

1. Introduction , William I. F. David, Kenneth Shankland, Lynne B. McCusker and Christian Baerlocher

2. Structure determination from powder diffraction data: an overview , Anthony K. Cheetham

3. Laboratory X-ray powder diffraction , Daniel Louër

4. Synchrotron radiation powder diffraction , Peter W. Stephens, David E. Cox and Andrew N. Fitch

5. Neutron powder diffraction , Richard M. Ibberson and William I. F. David

6. Sample preparation, instrument selection and data collection , Roderick J. Hill and Ian C. Madsen

7. Autoindexing , Per-Erik Werner

8. Extracting integrated intensities from powder diffraction patterns , William I. F. David and Devinderjit S. Sivia

9. Experimental methods for estimating the relative intensities of overlapping reflections , Thomas Wessels, Christian Baerlocher, Lynne B. McCusker and William I. F. David

10. Direct methods in powder diffraction - basic concepts , Rene Peschar, Anke Etz, Jouk Jansen and Hendrick Schenk

11. Direct methods in powder diffraction - applications , Carmelo Giacovazzo, Angela Altomare, Maria Christina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Antonietta Guagliardi, Anna Grazia G. Moliterni, Giampiero Polidori and Rosanna Rizzi

12. Patterson methods in powder diffraction: maximum entropy and symmetry minimum function techniques , Michael A. Estermann and William I. F. David

13. Solution of Patterson-type syntheses with the Direct methods sum function , Jordi Ruis

14. A maximum entropy approach to structure solution , Christopher J. Gilmore, Kenneth Shankland and Wei Dong

15. Global optimisation strategies , Kenneth Shankland and William I. F. David

16. Solution of flexible molecular structures by simulated annealing , Peter G. Bruce and Yuri G. Andreev

17. Chemical information and intuition in solving crystal structures , Lynne B. McCusker and Christian Baerlocher

Index of symbols

Index of abbreviations

Computer programs

Index

Authors, editors, and contributors

Edited by W. I. F. David, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot,
K. Shankland, ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot,
L.B. McCusker, Laboratory of Crystallography, ETH Zurich, and
Ch. Baerlocher, Laboratory of Crystallography, ETH Zurich

Links to web resources and related information

More in the same subject area:
Crystallography
Physical chemistry
Materials science
Pharmaceutical industries
Condensed matter physics (liquids & solids
Physics

The specification in this catalogue, including without limitation price, format, extent, number of illustrations, and month of publication, was as accurate as possible at the time the catalogue was compiled. Occasionally, due to the nature of some contractual restrictions, we are unable to ship a specific product to a particular territory. Jacket images are provisional and liable to change before publication.