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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 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.
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.
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
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