Jump to ContentJump to Main Navigation
Crystal Structure AnalysisPrinciples and Practice$
Users without a subscription are not able to see the full content.

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

Show Summary Details
Page of

PRINTED FROM OXFORD SCHOLARSHIP ONLINE (www.oxfordscholarship.com). (c) Copyright Oxford University Press, 2019. All Rights Reserved. Under the terms of the licence agreement, an individual user may print out a PDF of a single chapter of a monograph in OSO for personal use (for details see www.oxfordscholarship.com/page/privacy-policy).date: 21 April 2019

Background theory for data collection

Background theory for data collection

(p.53) 5 Background theory for data collection
Crystal Structure Analysis

Jacqueline Cole

Oxford University Press

This chapter describes the theory behind X-ray diffraction data collection, and reduction. A diffraction pattern is the Fourier transform of the crystal structure, and can be described in terms of reciprocal space; Fourier transformation of the diffraction pattern should recover an image of the electron density of the crystal structure, but can not be directly achieved because the relative phases of the diffracted beams are lost and only the directions and amplitudes (as intensities) are available. The geometry of diffraction is described by Bragg's law and the Ewald sphere construction. Methods are explained for assigning indices to X-ray reflections and finding the orientation of the crystal. Aspects of data collection strategies include the selection of data to be measured and the impact of the crystal mosaic spread. Integration is the process of extracting reflection intensities. Corrections are necessary for various effects such as the diffraction geometry, absorption, and incident X-ray variations.

Keywords:   data collection, data reduction, integration, Fourier transform, Bragg's law, Ewald sphere, mosaicity, absorption correction

Oxford Scholarship Online requires a subscription or purchase to access the full text of books within the service. Public users can however freely search the site and view the abstracts and keywords for each book and chapter.

Please, subscribe or login to access full text content.

If you think you should have access to this title, please contact your librarian.

To troubleshoot, please check our FAQs , and if you can't find the answer there, please contact us .