Jump to ContentJump to Main Navigation
Crystal Structure RefinementA Crystallographer's Guide to SHELXL$
Users without a subscription are not able to see the full content.

Peter Müller, Regine Herbst-Irmer, Anthony L. Spek, Thomas R. Schneider, and Michael R. Sawaya

Print publication date: 2006

Print ISBN-13: 9780198570769

Published to Oxford Scholarship Online: September 2010

DOI: 10.1093/acprof:oso/9780198570769.001.0001

Show Summary Details
Page of

PRINTED FROM OXFORD SCHOLARSHIP ONLINE (www.oxfordscholarship.com). (c) Copyright Oxford University Press, 2019. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 19 November 2019

Crystal structure refinement

Crystal structure refinement

Chapter:
(p.7) 2 Crystal structure refinement
Source:
Crystal Structure Refinement
Author(s):

Peter Müller

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780198570769.003.0002

The determination of a crystal structure consists of several steps of which refinement comes towards the end. After crystal growth, data collection, data reduction, absorption correction, and solution of the phase problem, the crystallographer has obtained atomic coordinates for some or all non-hydrogen atoms. Frequently, the atom types assigned to some of these coordinates are incorrect or no atom types have been assigned at all. In addition, the coordinates in the first solution are usually not very accurate and many details of the structure are yet to be determined. The way to get from the first solution to the final accurate and publishable model is called refinement. This chapter explains how structure refinement is performed by SHELXL. This includes the concept of constraints, restraints, and free variables as well as calculating structural parameters such as bond lengths and angles.

Keywords:   least-squares refinement, weak data, residual values, parameters, constraints, restraints, free variables

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 .