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research article

Analysing Friedel averages and differences

Parsons, Simon
•
Pattison, Phillip
•
Flack, Howard D.
2012
Acta Crystallographica Section A Foundations of Crystallography

Various practical applications of the average (A) and difference (D) of Friedel opposites are described. Techniques based on the resonant-scattering contribution to Friedel differences are applied to see whether a crystal is centrosymmetric or not, and to determine the point group of the crystal. For the validation of a structural study, plots of Aobs against Amodel, and Dobs against Dmodel are used extensively. Moreover, it is useful to display both plots on the same graph. Intensity measurements on a crystal of NaClO3 were made at three different speeds, with two different radiations and two different diffractometers, and treated with two different software packages and four different absorption corrections. The evaluation of these numerous data sets reveals underlying deficiencies. For comparison, plots of Aobs against Amodel, and Dobs against Dmodel are presented for two centrosymmetric crystals.

  • Details
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Type
research article
DOI
10.1107/S0108767312034885
Web of Science ID

WOS:000310013600008

Author(s)
Parsons, Simon
Pattison, Phillip
Flack, Howard D.
Date Issued

2012

Publisher

Wiley-Blackwell

Published in
Acta Crystallographica Section A Foundations of Crystallography
Volume

68

Issue

6

Start page

736

End page

749

Subjects

x-ray diffraction, Friedel pair

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
December 12, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/87396
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