Acta Crystallographica Section B

Structural Science

Volume 58, Part 3 Number 1 (June 2002)


Crystallographic databases

Joint special issue with Acta Crystallographica Section D

[Buy print version] A printed copy of this issue is available for purchase

[Preface]
[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Images from crystallographic databases

research papers


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Acta Cryst. (2002). B58, 317-324  [ doi:10.1107/S0108768102003464 ]

CIF: the computer language of crystallography

I. D. Brown and B. McMahon

Synopsis: The history and current use of the Crystallographic Information File (CIF) in databases and information handling applications are reviewed. CIF is an established standard data exchange mechanism in crystallography, but has the potential for interoperability with other data storage and transfer standards.

Online 29 May 2002


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Acta Cryst. (2002). B58, 325-332  [ doi:10.1107/S0108768102003312 ]

The Powder Diffraction File: present and future

J. Faber and T. Fawcett

Synopsis: The ICDD is in the midst of an exciting transition to relational database formats for the Powder Diffraction File (PDF). The development of new PDF-4 products is aimed at enhancing our capability to perform materials design; fully digitized powder patterns are a first step in the realisation of this process.

Online 29 May 2002


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Acta Cryst. (2002). B58, 333-337  [ doi:10.1107/S0108768102002458 ]

New Powder Diffraction File (PDF-4) in relational database format: advantages and data-mining capabilities

S. N. Kabekkodu, J. Faber and T. Fawcett

Synopsis: The advantages of having the Powder Diffraction File (PDF) in the relational database format are discussed in terms of data-mining capabilities. The nature of the information recovered in these investigations is illustrated by several case studies.

Online 29 May 2002


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Acta Cryst. (2002). B58, 338-342  [ doi:10.1107/S0108768102002434 ]

The NIST Surface Structure Database - SSD version 4

M. A. Van Hove, K. Hermann and P. R. Watson

Synopsis: The fourth version of the NIST Surface Structure Database (SSD-4) contains nearly 1300 structures. Methods for searching, structure comparison, and three-dimensional visualization and analysis are described.

Online 29 May 2002


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Acta Cryst. (2002). B58, 343-348  [ doi:10.1107/S0108768102002902 ]

CRYSTMET: a database of the structures and powder patterns of metals and intermetallics

P. S. White, J. R. Rodgers and Y. Le Page

Synopsis: CRYSTMET, a database of crystallographic data and computed powder patterns for metals, alloys and intermetallics, has been incorporated in a PC-based search program which provides a user-friendly query interface and a range of tools for visualizing and analysing the search results.

Online 29 May 2002


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Acta Cryst. (2002). B58, 349-357  [ doi:10.1107/S0108768102002422 ]

Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal structure databases: results and perspectives

Y. Le Page, P. W. Saxe and J. R. Rodgers

Synopsis: The integration of crystal structure databases, such as CRYSTMET, ICSD etc., with powerful quantum software permits the seamless computation of a variety of physical properties from crystal structure data.

Online 29 May 2002


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Acta Cryst. (2002). B58, 358-363  [ doi:10.1107/S0108768102004135 ]

Use of the Metals Data File (CRYSTMET) in XAFS analysis

T. Taguchi and P. S. White

Synopsis: X-ray absorption spectroscopy (XAS) is often used to study metals, and model building is an important part of XAS structural analyses. Use of a database of alloys and intermetallic crystal structures, such as CRYSTMET, is therefore a valuable adjunct to XAS analyses.

Online 29 May 2002


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Acta Cryst. (2002). B58, 364-369  [ doi:10.1107/S0108768102006948 ]

New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design

A. Belsky, M. Hellenbrandt, V. L. Karen and P. Luksch

Synopsis: Recent developments in the Inorganic Crystal Structure Database (ICSD) are described, including the transition to a relational database structure and a new Windows-based graphical user interface. The importance of the ICSD in materials design is highlighted.

Online 29 May 2002


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[HTML version][PDF version][CIF][3d view][Structure Factors][Powder data files][Supplementary Material]  [Buy article online]

Acta Cryst. (2002). B58, 370-379  [ doi:10.1107/S0108768102003476 ]

Use of the Inorganic Crystal Structure Database as a problem solving tool

J. A. Kaduk

Synopsis: Information in the Inorganic Crystal Structure Database is used to locate suitable models for use in solving the structures of five novel compounds from powder diffraction data. Further quantum calculations were used to locate H atoms and to understand the hydrogen-bonding systems in these structures.

Online 29 May 2002


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Acta Cryst. (2002). B58, 380-388  [ doi:10.1107/S0108768102003890 ]

The Cambridge Structural Database: a quarter of a million crystal structures and rising

F. H. Allen

Synopsis: The creation, maintenance, information content and availability of the Cambridge Structural Database are summarized. Statistics show that the CSD will contain at least half a million crystal structures by the year 2010.

Online 29 May 2002


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Acta Cryst. (2002). B58, 389-397  [ doi:10.1107/S0108768102003324 ]

New software for searching the Cambridge Structural Database and visualizing crystal structures

I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor

Synopsis: The development of two new programs, ConQuest for searching the CSD and Mercury for visualizing database entries, is described. The main features of both programs are illustrated. Particular emphasis has been placed on making these programs as intuitive as possible to a wide range of users.

Online 29 May 2002


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Acta Cryst. (2002). B58, 398-406  [ doi:10.1107/S0108768102002446 ]

Applications of the Cambridge Structural Database to molecular inorganic chemistry

A. G. Orpen

Synopsis: Research applications of crystallographic information relating to organometallics and metal complexes stored in the Cambridge Structural Database are reviewed. The review concentrates on research work published in the past decade.

Online 29 May 2002


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Acta Cryst. (2002). B58, 407-422  [ doi:10.1107/S0108768102004895 ]

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry

F. H. Allen and W. D. S. Motherwell

Synopsis: The CCDC's database of references to research applications of the CSD, DBUse, is described. It has been used to review a wide variety of research areas in organic chemistry and organic crystal chemistry, concentrating particularly on work reported since 1990.

Online 29 May 2002


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