Structure Determination from Powder Diffraction Data

Edited by W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher

International Union of Crystallography Monographs on Crystallography

One of the most active areas of research in crystallography.
A valuable introduction to the topic, and reference for experienced practitioners.
Addresses both fundamental and applied aspects of the topic.

Structure Determination from Powder Diffraction Data

Edited by W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher

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 C. Bärlocher

International Union of Crystallography Monographs on Crystallography

Preface, W.I.F. David, L.B. McCusker
1:Introduction, W.I.F. David, K. Shankland, L.B. McCusker, C. Baerlocher
2:Structure determination from powder diffraction data: an overview, A.K. Cheetham
3:Laboratory x-ray powder diffraction, D. Louer
4:Synchroton radiation powder diffraction, P.W. Stephens, D.E. Cox, A.N. Fitch
5:Neutron powder diffraction, R.M. Ibberson, W.I.F. David
6:Sample preparation, instrument selection and data collection, R.J. Hill, I.C. Madsen
7:Autoindexing, P.-E. Werner
8:Extracting integrated intensities from powder diffraction patterns, W.I.F. David, D.S. Sivia
9:Experimental methods for estimating the relative intensities of overlapping reflections, T.Wessels, C. Baerlocher, L.B. McCusker, W.I.F. David
10:Direct methods in powder diffraction - basic concepts, R. Peschar, A. Etz, J. Jansen, H. Schenk
11:Direct methods in powder diffraction - applications, C. Giacovazzo, A. Altomare, M.C. Burla, B. Carrozzini, G.L. Cascarone, A. Guagliardi, G.G. Moliterni, G. Polidori, R. Rizzi
12:Patterson methods in powder diffraction: maximum entropy and symmetry minimum function techniques, M.A. Estermann, W.I.F. David
13:Solution of patterson-type syntheses with the direct methods sum function, J. Rius
14:A maximum entropy approach to structure solution, C.J. Gilmore, K. Shankland, W. Dong
15:Global optimisation strategies, K. Shankland, W.I.F. David
16:Solution of flexible molecular structures by simulated annealing, P.G. Bruce, Y.G. Andreev
17:Chemical information and intuition in solving crystal structures, L.B. McCusker, C. Baerlocher
Index

Structure Determination from Powder Diffraction Data

Edited by W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher

International Union of Crystallography Monographs on Crystallography

Author Information

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, Switzerland, and C. Bärlocher, Laboratory of Crystallography, ETH Zurich, Switzerland

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

Structure Determination from Powder Diffraction Data

Edited by W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher

International Union of Crystallography Monographs on Crystallography

Reviews and Awards

The book is an essential and complete text for newcomers to structure solution from powder data, and those who are familiar with the technique should find much of interest in its pages. - Journal of Applied Crystallography