Journal article

Error estimates on bond-length and angle corrections from TLS analysis

Abstract:: Librational motion within a crystal structure distorts the measured bond distances and angles from their physical values. TLS analysis of a rigid molecule or a rigid part of a molecule allows the calculation of bond-length and angle corrections. Until now, no estimate of the error on these corrections has been available. A method is presented for propagating the errors on the anisotropic displacement parameters (ADPs) to the bond-length and angle corrections which are a function of the libration tensor. The numerical significance of approximations made during the calculation is discussed. © 2008 International Union of Crystallography.

Publication status:: Published

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APA Style

Haestier, J., Sadki, M., Thompson, A., & Watkin, D. (2008). Error estimates on bond-length and angle corrections from TLS analysis. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 41(3), 531–536.

MLA Style

Haestier, J, et al. “Error Estimates on Bond-Length and Angle Corrections from TLS Analysis.” JOURNAL OF APPLIED CRYSTALLOGRAPHY, vol. 41, no. 3, 2008, pp. 531–36.

Chicago Style

Haestier, J, M Sadki, A Thompson, and D Watkin. 2008. “Error Estimates on Bond-Length and Angle Corrections from TLS Analysis.” JOURNAL OF APPLIED CRYSTALLOGRAPHY 41 (3): 531–36.
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Publisher copy:: 10.1107/S0021889808005463

Authors

+ Haestier, J More by this author

Role:: Author

+ Sadki, M More by this author

Role:: Author

+ Thompson, A More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Inorganic Chemistry
Role:: Author

+ Watkin, D More by this author

Role:: Author

Journal:: JOURNAL OF APPLIED CRYSTALLOGRAPHY More from this journal
Volume:: 41
Issue:: 3
Pages:: 531-536
Publication date:: 2008-06-01
DOI:: 10.1107/S0021889808005463
EISSN:: 1600-5767
ISSN:: 0021-8898

Language:: English
Keywords:: Bond-length and angle corrections

TLS analysis

Libration tensor
Pubs id:: pubs:51651
UUID:: uuid:d56031ea-2217-49b5-8eae-5065f326f9ba
Local pid:: pubs:51651
Source identifiers:: 51651
Deposit date:: 2012-12-19
ARK identifier:: ark:/29072/ora_d56031ea221749b58eae5065f326f9ba

Terms of use

Copyright date:: 2008

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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