Crystallographic Computing 6: A Window on Modern Crystallography

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H. D. Flack (Concepteur en Informatique, Laboratoire de Cristallographie, Concepteur en Informatique, Laboratoire de Cristallographie, Université de Genève) L. Párkányi (Senior Research Fellow, Senior Research Fellow, Central Research Institute for Chemistry, Budapest)

Crystallographic Computing 6

A Window on Modern Crystallography

H. D. Flack (Concepteur en Informatique, Laboratoire de Cristallographie, Concepteur en Informatique, Laboratoire de Cristallographie, Université de Genève), L. Párkányi (Senior Research Fellow, Senior Research Fellow, Central Research Institute for Chemistry, Budapest), K. Simon (Head of Research Analytical Laboratories, Head of Research Analytical Laboratories, Chinoin Pharmaceutical and Chemical, Budapest)

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English

Oxford University Press
09 December 1993

Solid state chemistry; Crystallography; Algorithms & data structures; Data capture & analysis; Computer science

Series: IUCr Crystallographic Symposia

A window on modern crystallography presents contributions given at the Vesprém School on Crystallographic Computing June 1992, Balatonfúred, Hungary.

Nineteen review articles cover subjects of topical interest in the state of crystallographic software.

The application to crystallography of windowing techniques and object-oriented programming is treated for the first time in this series.

Recent advances in powder diffraction techniques, both structure and solution, and refinement are discussed.

The tricky problem of dealing with disorder in the interpretation of diffraction data is given clear coverage.

Further, introductory texts explaining new features in program systems are included, and in an age of ever-increasing quantities of data, the rationale behind the standardization and portability of crystallographcic data through the use of CIF files is explained.

Edited by: H. D. Flack (Concepteur en Informatique Laboratoire de Cristallographie Concepteur en Informatique Laboratoire de Cristallographie Université de Genève), L. Párkányi (Senior Research Fellow, Senior Research Fellow, Central Research Institute for Chemistry, Budapest), K. Simon (Head of Research Analytical Laboratories, Head of Research Analytical Laboratories, Chinoin Pharmaceutical and Chemical, Budapest)
Imprint: Oxford University Press
Country of Publication: United Kingdom
Volume: 6
Dimensions: Height: 241mm, Width: 160mm, Spine: 22mm
Weight: 1g
ISBN: 9780198557883
ISBN 10: 0198557884
Series: IUCr Crystallographic Symposia
Pages: 320
Publication Date: 09 December 1993
Audience: Professional and scholarly , Undergraduate
Format: Hardback
Publisher's Status: Active

1: M. Gomm: Single-crystal diffractometry - hardware and software 2: A. Messerschmidt: Macromolecular data processing for area detectors with program system MADNES 3: C. Gilmore: Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy 4: C.E. Kyriakidis and R. Peschar: On direct-methods phase information from differences between isomorphous structure factors 5: C. Giacovazzo: Direct methods for powder diffraction data 6: Ch. Baerlocher: Powder diffraction: data collection, refinement, results 7: G.M. Sheldrick: The solution of large small-molecule structures and small macromolecules 8: G.M. Sheldrick: Refinement of large small-molecule structures and small macromolecules 9: A.L. Spek: Treating disorder and solvent molecules in refinement 10: L. Kutschabsky: Order-disorder phenomena and biiologically active compounds 11: T. Koritsánszky: Charge density determination by X-ray diffraction 12: Z. Böcskei: Practical aspects of isomorphous replacement 13: W.A. Paciorek: Challenges in incommensurate and quasi-crystals 14: P.E. Bourne: User interface management systems (UIMS) for crystallography 15: P. Murray-Rust and J. Zelinka: New approaches to crystallographic software 16: D.J. Watkin: CRYSTALS - a programmable program 17: B. McMahon: Standardization - portability of crystallographic data 18: P.E. Bourne: Advances in computing for macromolecular crystallography 19: P.R. Edgington: The Cambridge structural database: current developments and future directions

Reviews for Crystallographic Computing 6: A Window on Modern Crystallography

`it is a worthy addition to the library of any group that is actively involved in crystallographic computing' Edward Prince, Acta Crystallographica, 1995 `there is something for almost everyone, and the book has the advantage over a collection of journal articles that it is not a mixture of articles on completely different subjects; it is also less restricted by space constraints than a journal ... this book contains useful information, and it is a worthy addition to the library of any group that is actively involved in crystallographic computing' Acta. Cryst. (1995).