ORA Article: "Practical applications of averages and differences of Friedel opposites" - uuid:dcf57afd-18f7-438d-8a9e-355cf6538ead

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Reference: Howard D. Flack, Mustapha Sadki, Amber L. Thompson et al., (2011). Practical applications of averages and differences of Friedel opposites. Acta Crystallographica Section A Foundations of Crystallography, 67 (1), 21-34.

Citable link to this page: http://ora.ox.ac.uk/objects/uuid:dcf57afd-18f7-438d-8a9e-355cf6538ead
 
Title: Practical applications of averages and differences of Friedel opposites

Abstract: The practical use of the average and difference intensities of Friedel opposites at different stages of structure analysis has been investigated. It is shown how these values may be properly and practically used at the stage of space-group determination. At the stage of least-squares refinement, it is shown that increasing the weight of the difference intensities does not improve their fit to the model. The correct form of the coefficients for a difference electron-density calculation is given. In the process of structure validation, it is further shown that plots of the observed and model difference intensities provide an objective method to evaluate the fit of the data to the model and to reveal insufficiencies in the intensity measurements. As a further tool for the validation of structure determinations, the use of the Patterson functions of the average and difference intensities has been investigated and their clear advantage demonstrated.


Publication status:Published
Peer Review status:Peer reviewed
Version:Publisher's version
Digital Origin:Born digital
Notes:Citation: Flack, H. D. et al. (2011). 'Practical applications of averages and differences of Friedel opposites', Acta Crystallographica Section A67 (1), 21-34. [Available at http://journals.iucr.org/a/issues/2011/01/00/sh5118/index.html].
About The Authors
websitehttp://crystal.flack.ch/
institutionUniversity of Geneva
 
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
 
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
 
websitehttp://www.xtl.ox.ac.uk/
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
 
Bibliographic Details
Publisher: International Union of Crystallography
Host: Acta Crystallographica Section A Foundations of Crystallography see more from them
Volume: 67
Issue: 1
Extent: 21-34
Issue Date: 2011-January
Copyright Date: 2010
Identifiers
Doi: 10.1107/S010876731004287X
Issn: 0108-7673
Urn: uuid:dcf57afd-18f7-438d-8a9e-355cf6538ead
Item Description
Type: Article: post-print;
Language: en
Version: Publisher's version
Keywords:
Subjects:
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Copyright Holder: International Union of Crystallography
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