Structure Determination from Powder Diffraction Data

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

International Union of Crystallography Monographs on Crystallography

Our understanding of the properties of materials, from drugs and proteins to catalysts and ceramics, is almost always based on structural information. This book describes the new developments in the realm of powder diffraction which make it possible for scientists to obtain such information even from polycrystalline materials. 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.

Structure Determination from Powder Diffraction Data

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

International Union of Crystallography Monographs on Crystallography

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.

Structure Determination from Powder Diffraction Data

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

International Union of Crystallography Monographs on Crystallography

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

Structure Determination from Powder Diffraction Data

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

International Union of Crystallography Monographs on Crystallography

Author Information

Contributors:

W.I.F. David, L.B. McCusker
W.I.F. David, K. Shankland, L.B. McCusker, C. Baerlocher
A.K. Cheetham
D. Louer
P.W. Stephens, D.E. Cox, A.N. Fitch
R.M. Ibberson, W.I.F. David
R.J. Hill, I.C. Madsen
P.-E. Werner
W.I.F. David, D.S. Sivia
T.Wessels, C. Baerlocher, L.B. McCusker, W.I.F. David
R. Peschar, A. Etz, J. Jansen, H. Schenk
C. Giacovazzo, A. Altomare, M.C. Burla, B. Carrozzini, G.L. Cascarone, A. Guagliardi, G.G. Moliterni, G. Polidori, R. Rizzi
M.A. Estermann, W.I.F. David
J. Rius
C.J. Gilmore, K. Shankland, W. Dong
K. Shankland, W.I.F. David
P.G. Bruce, Y.G. Andreev
L.B. McCusker, C. Baerlocher