Chapter

Crystallographic databases

Jacqueline Cole

in Crystal Structure Analysis

Second edition

Published in print June 2009 | ISBN: 9780199219469
Published online September 2009 | e-ISBN: 9780191722516 | DOI: http://dx.doi.org/10.1093/acprof:oso/9780199219469.003.0021

Series: International Union of Crystallography Texts on Crystallography

Crystallographic databases

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This chapter discusses the concept of a database and its specific application to crystallography. Crystallographic databases generally contain bibliographic and experimental information, which in most cases includes the positions of atoms in the crystal structure together with other data allowing the structure to be represented graphically, analysed geometrically, and manipulated. Computer searches may be carried out based on any of the information stored, if the associated software provides the relevant functionality; these may include matching particular structural fragments based on chemical connectivity, as well as individual experimental and data items. Results may then be subjected to detailed statistical analysis or other treatment. Some possible uses are described. The crystallographic databases available are the Cambridge Structural Database, the Inorganic Crystal Structure Database, CrystMet for metals and related materials, and the Protein Data Bank and associated nucleobase database.

Keywords: database; search; structural fragment; statistics; bibliography; analysis

Chapter.  1304 words.  Illustrated.

Subjects: Crystallography

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