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Structure Determination from Powder Diffraction Data

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

Abstract

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.

Keywords: crystal structures, powder diffraction, powder diffraction data

Bibliographic Information

Print publication date: 2006 Print ISBN-13: 9780199205530
Published to Oxford Scholarship Online: January 2010 DOI:10.1093/acprof:oso/9780199205530.001.0001

Authors

Affiliations are at time of print publication.

W.I.F. David, editor
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot

K. Shankland, editor
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot

L.B. McCusker, editor
Laboratory of Crystallography, ETH Zurich, Switzerland

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Contents

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Front Matter

Title Pages

Preface to the Paperback Edition

Preface

Contributors

1 Introduction

William I. F. David, Kenneth Shankland, Lynne B McCusker, and Christian Baerlocher

2 Structure determination from powder diffraction data: an overview

Anthony K Cheetham

3 Laboratory X-ray powder diffraction

Daniel Louër

4 Synchrotron radiation powder diffraction

Peter W. Stephens, David E. Cox, and Andrew N. Fitch

5 Neutorn powder diffraction

Richard M. Ibberson, and William I.F. David

6 Sample preparation, instrument selection and data collection

Roderick J. Hill, and Ian C. Madsen

7 Autoindexing

Per-Erik Werner

8 Extracting integrated intensities from powder diffraction patterns

William I.F. David, and Devinderjit S.Sivia

9 Experimental methods for estimating the relative intensities of overlapping reflections

Thomas Wessels, Christian Baerlocher, Lynne B. McCusker, and William I. F. David

10 Direct methods in powder diffraction—basic concepts

Rene Peschar, Anke Etz, Jouk Jansen, and Hendrick Schenk

11 Direct methods in powder diffraction—applications

Carmelo Giacovazzo, Angela Altomare, Maria Cristina Burla, Benedetta Carrozzini, Giovanni Luca Cascarano, Antonietta Guagliardi, Anna Grazia G. Moliterni, Giampiero Polidori, and Rosanna Rizzi

12 Patterson methods in powder diffraction: maximum entropy and symmetry minimum function techniques

Michael A. Estermann, and William I. F. David

13 Solution of Patterson-type syntheses with the Direct methods sum function

Jordi Rius

14 A maximum entropy approach to structure solution

Christopher J. Gilmore, Kenneth Shankland, and Wei Dong

15 Global optimization strategies

Kenneth Shankland, and William I. F. David

16 Solution of flexible molecular structures by simulated annealing

Peter G. Bruce, and Yuri G. Andreev

17 Chemical information and intuition in solving crystal structures

Lynne B McCusker, and Christian Baerlocher

End Matter

Index of symbols

Index of abbreviations

Computer programs

Useful web sites and mailing lists

Index