Structure Determination From Powder Diffraction Data

Paperback | August 3, 2006

EditorW.I.F. David, K. Shankland, L.B. McCusker

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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 crystalequivalent, 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 andapplied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.

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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 crystalequivalent, is far from routine. The art lies...

W.I.F. David and K. Shankland are both at the ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot. L.B. McCusker and C. Barlocher are both at the Laboratory of Crystallography, ETH Zurich, Switzerland.

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Format:PaperbackDimensions:360 pages, 9.21 × 6.14 × 0.8 inPublished:August 3, 2006Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199205531

ISBN - 13:9780199205530

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Table of Contents

W.I.F. David, L.B. McCusker: Preface1. W.I.F. David, K. Shankland, L.B. McCusker, C. Baerlocher: Introduction2. A.K. Cheetham: Structure determination from powder diffraction data: an overview3. D. Louer: Laboratory x-ray powder diffraction4. P.W. Stephens, D.E. Cox, A.N. Fitch: Synchroton radiation powder diffraction5. R.M. Ibberson, W.I.F. David: Neutron powder diffraction6. R.J. Hill, I.C. Madsen: Sample preparation, instrument selection and data collection7. P.-E. Werner: Autoindexing8. W.I.F. David, D.S. Sivia: Extracting integrated intensities from powder diffraction patterns9. T.Wessels, C. Baerlocher, L.B. McCusker, W.I.F. David: Experimental methods for estimating the relative intensities of overlapping reflections10. R. Peschar, A. Etz, J. Jansen, H. Schenk: Direct methods in powder diffraction - basic concepts11. C. Giacovazzo, A. Altomare, M.C. Burla, B. Carrozzini, G.L. Cascarone, A. Guagliardi, G.G. Moliterni, G. Polidori, R. Rizzi: Direct methods in powder diffraction - applications12. M.A. Estermann, W.I.F. David: Patterson methods in powder diffraction: maximum entropy and symmetry minimum function techniques13. J. Rius: Solution of patterson-type syntheses with the direct methods sum function14. C.J. Gilmore, K. Shankland, W. Dong: A maximum entropy approach to structure solution15. K. Shankland, W.I.F. David: Global optimisation strategies16. P.G. Bruce, Y.G. Andreev: Solution of flexible molecular structures by simulated annealing17. L.B. McCusker, C. Baerlocher: Chemical information and intuition in solving crystal structuresIndex

Editorial Reviews

`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