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Crystal Structure AnalysisPrinciples and Practice$
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William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin

Print publication date: 2009

Print ISBN-13: 9780199219469

Published to Oxford Scholarship Online: September 2009

DOI: 10.1093/acprof:oso/9780199219469.001.0001

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Crystallographic databases

Crystallographic databases

Chapter:
(p.327) 21 Crystallographic databases
Source:
Crystal Structure Analysis
Author(s):

Jacqueline Cole

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199219469.003.0021

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

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