Crystallographic Computing 6: A Window on Modern Crystallography

Hardcover | April 30, 1999

EditorH. D. Flack, L. Parkanyi, K. Simon

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A window on modern crystallography presents contributions given at the Vesprem School on Crystallographic Computing June 1992, Balatonfured, Hungary. Nineteen review articles cover subjects of topical interest in the state of crystallographic software. The application to crystallography ofwindowing 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 isgiven 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.

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A window on modern crystallography presents contributions given at the Vesprem School on Crystallographic Computing June 1992, Balatonfured, Hungary. Nineteen review articles cover subjects of topical interest in the state of crystallographic software. The application to crystallography ofwindowing techniques and object-oriented prog...

H. D. Flack is at Universite de Geneve. L. Parkanyi is at Central Research Institute for Chemistry, Budapest.

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Format:HardcoverDimensions:320 pages, 9.21 × 6.14 × 0.87 inPublished:April 30, 1999Publisher:Oxford University Press

The following ISBNs are associated with this title:

ISBN - 10:0198557884

ISBN - 13:9780198557883

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Table of Contents

1. M. Gomm: Single-crystal diffractometry - hardware and software2. A. Messerschmidt: Macromolecular data processing for area detectors with program system MADNES3. C. Gilmore: Maximum entropy, likelihood ranking and the phase problem in single crystal, powder diffraction and electron microscopy4. C.E. Kyriakidis and R. Peschar: On direct-methods phase information from differences between isomorphous structure factors5. C. Giacovazzo: Direct methods for powder diffraction data6. Ch. Baerlocher: Powder diffraction: data collection, refinement, results7. G.M. Sheldrick: The solution of large small-molecule structures and small macromolecules8. G.M. Sheldrick: Refinement of large small-molecule structures and small macromolecules9. A.L. Spek: Treating disorder and solvent molecules in refinement10. L. Kutschabsky: Order-disorder phenomena and biiologically active compounds11. T. Koritsanszky: Charge density determination by X-ray diffraction12. Z. Bocskei: Practical aspects of isomorphous replacement13. W.A. Paciorek: Challenges in incommensurate and quasi-crystals14. P.E. Bourne: User interface management systems (UIMS) for crystallography15. P. Murray-Rust and J. Zelinka: New approaches to crystallographic software16. D.J. Watkin: CRYSTALS - a programmable program17. B. McMahon: Standardization - portability of crystallographic data18. P.E. Bourne: Advances in computing for macromolecular crystallography19. P.R. Edgington: The Cambridge structural database: current developments and future directions

Editorial Reviews

`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 itis a worthy addition to the library of any group that is actively involved in crystallographic computing'Acta. Cryst. (1995).