Structure Determination from Powder Diffraction Data
Series: International Union of Crystallography Monographs on Crystallography; 13;
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Product details:
- Publisher OUP Oxford
- Date of Publication 4 April 2002
- ISBN 9780198500919
- Binding Hardback
- No. of pages356 pages
- Size 241x162x23 mm
- Weight 668 g
- Language English
- Illustrations 96 line drawings and half tones 0
Categories
Short description:
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 powder diffraction which make it possible for scientists to obtain such information. This book guides both novices and experienced practitioners through the maze of possibilities.
MoreLong 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.
MoreTable of Contents:
Preface
Introduction
Structure determination from powder diffraction data: an overview
Laboratory x-ray powder diffraction
Synchroton radiation powder diffraction
Neutron powder diffraction
Sample preparation, instrument selection and data collection
Autoindexing
Extracting integrated intensities from powder diffraction patterns
Experimental methods for estimating the relative intensities of overlapping reflections
Direct methods in powder diffraction - basic concepts
Direct methods in powder diffraction - applications
Patterson methods in powder diffraction: maximum entropy and symmetry minimum function techniques
Solution of patterson-type syntheses with the direct methods sum function
A maximum entropy approach to structure solution
Global optimisation strategies
Solution of flexible molecular structures by simulated annealing
Chemical information and intuition in solving crystal structures
Index
