Structure Determination from Powder Diffraction Data

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

Overview

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.

Product Details

ISBN-13:	9780199205530
Publisher:	Oxford University Press
Publication date:	10/05/2006
Series:	International Union of Crystallography Monographs on Crystallography , #13
Pages:	358
Product dimensions:	9.24(w) x 6.20(h) x 0.76(d)

About the Author

Rutherford Appleton Laboratory, Chilton, Didcot

Rutherford Appleton Laboratory, Chilton, Didcot

ETH Zurich

ETH Zurich

Table of Contents

List of Contributors1. Introduction, William I. F. David, Kenneth Shankland, Lynne B. McCusker and Christian Baerlocher2. Structure determination from powder diffraction data: an overview, Anthony K. Cheetham3. Laboratory X-ray powder diffraction, Daniel Louër4. Synchrotron radiation powder diffraction, Peter W. Stephens, David E. Cox and Andrew N. Fitch5. Neutron powder diffraction, Richard M. Ibberson and William I. F. David6. Sample preparation, instrument selection and data collection, Roderick J. Hill and Ian C. Madsen7. Autoindexing, Per-Erik Werner8. Extracting integrated intensities from powder diffraction patterns, William I. F. David and Devinderjit S. Sivia9. Experimental methods for estimating the relative intensities of overlapping reflections, Thomas Wessels, Christian Baerlocher, Lynne B. McCusker and William I. F. David10. Direct methods in powder diffraction - basic concepts, Rene Peschar, Anke Etz, Jouk Jansen and Hendrick Schenk11. 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 Rizzi12. Patterson methods in powder diffraction: maximum entropy and symmetry minimum function techniques, Michael A. Estermann and William I. F. David13. Solution of Patterson-type syntheses with the Direct methods sum function, Jordi Ruis14. A maximum entropy approach to structure solution, Christopher J. Gilmore, Kenneth Shankland and Wei Dong15. Global optimisation strategies, Kenneth Shankland and William I. F. David16. Solution of flexible molecular structures by simulated annealing, Peter G. Bruce and Yuri G. Andreev17. Chemical information and intuition in solving crystal structures, Lynne B. McCusker and Christian BaerlocherIndex of symbolsIndex of abbreviationsComputer programsIndex

Editorial Reviews

Describes methods for determining the unknown structure of a material from powder diffraction data. The 17 contributions discuss choosing a radiation source and instrument geometry, indexing the diffraction pattern, adapting conventional crystalline approaches, and global optimization algorithms. The use of X-ray diffractometers, synchrotron radiation, and neutron powder diffraction for collecting data is explained. The phase problem is solved by Direct, Patterson, and maximum-entropy methods that have been modified to address the deficiencies inherent to powder diffraction data. The final chapter illustrates how other chemical information and intuition can facilitate structure determination and refinement. Annotation c. Book News, Inc., Portland, OR