Error estimates on bond-length and angle corrections from TLS analysis
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 correctio...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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2008
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| _version_ | 1826298795347935232 |
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| author | Haestier, J Sadki, M Thompson, A Watkin, D |
| author_facet | Haestier, J Sadki, M Thompson, A Watkin, D |
| author_sort | Haestier, J |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T04:52:16Z |
| format | Journal article |
| id | oxford-uuid:d56031ea-2217-49b5-8eae-5065f326f9ba |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T04:52:16Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:d56031ea-2217-49b5-8eae-5065f326f9ba2022-03-27T08:25:26ZError estimates on bond-length and angle corrections from TLS analysisJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:d56031ea-2217-49b5-8eae-5065f326f9baEnglishSymplectic Elements at Oxford2008Haestier, JSadki, MThompson, AWatkin, DLibrational 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. |
| spellingShingle | Haestier, J Sadki, M Thompson, A Watkin, D Error estimates on bond-length and angle corrections from TLS analysis |
| title | Error estimates on bond-length and angle corrections from TLS analysis |
| title_full | Error estimates on bond-length and angle corrections from TLS analysis |
| title_fullStr | Error estimates on bond-length and angle corrections from TLS analysis |
| title_full_unstemmed | Error estimates on bond-length and angle corrections from TLS analysis |
| title_short | Error estimates on bond-length and angle corrections from TLS analysis |
| title_sort | error estimates on bond length and angle corrections from tls analysis |
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