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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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Practical aspects of data processing

Practical aspects of data processing

Chapter:
(p.93) 7 Practical aspects of data processing
Source:
Crystal Structure Analysis
Author(s):

Alexander Blake

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199219469.003.0007

An area detector diffractometer provides a large set of raw image frames, from which integrated intensities must be extracted. Necessary prior knowledge includes the unit cell and crystal orientation, of which there may be more than one if the crystal is twinned or otherwise non-single. Data integration involves the allocation of individual frame pixels to reflections and background, often with some kind of profile fitting. Corrections are made for effects such as absorption, and the results consist essentially of a list of reflection indices with corresponding intensities and standard uncertainties. Other ouput includes a range of diagnostics, statistical analyses, and measures of data quality and completeness. This chapter describes a typical experiment and gives examples of problems that may arise and methods to tackle them.

Keywords:   integration, data corrections, profile fitting, twinning, data completeness, diagnostics

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