Structure Determination from Powder Diffraction Data

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

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 Ch. Baerlocher, Laboratory of Crystallography, ETH Zurich, Switzerland

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