A simple approach to estimate isotropic displacement parameters for hydrogen atoms

Anders Østergaard Madsen; Anna Agnieszka Hoser

doi:10.1107/S2053273314025133

A simple approach to estimate isotropic displacement parameters for hydrogen atoms

Anders Østergaard Madsen, Anna Agnieszka Hoser

Department of Chemistry

3 Citations (Scopus)

Abstract

A simple combination of riding motion and an additive term is sufficient to estimate the temperature-dependent isotropic displacement parameters of hydrogen atoms, for use in X-ray structure refinements. The approach is validated against neutron diffraction data, and gives reasonable estimates in a very large temperature range (10-300K). The model can be readily implemented in common structure refinement programs without auxiliary software.

Original language	English
Journal	Acta Crystallographica. Section A: Foundations of Crystallography
Volume	71
Issue number	2
Pages (from-to)	169-174
Number of pages	6
ISSN	0108-7673
DOIs	https://doi.org/10.1107/S2053273314025133
Publication status	Published - 1 Mar 2015

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title = "A simple approach to estimate isotropic displacement parameters for hydrogen atoms",

abstract = "A simple combination of riding motion and an additive term is sufficient to estimate the temperature-dependent isotropic displacement parameters of hydrogen atoms, for use in X-ray structure refinements. The approach is validated against neutron diffraction data, and gives reasonable estimates in a very large temperature range (10-300K). The model can be readily implemented in common structure refinement programs without auxiliary software.",

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AU - Hoser, Anna Agnieszka

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N2 - A simple combination of riding motion and an additive term is sufficient to estimate the temperature-dependent isotropic displacement parameters of hydrogen atoms, for use in X-ray structure refinements. The approach is validated against neutron diffraction data, and gives reasonable estimates in a very large temperature range (10-300K). The model can be readily implemented in common structure refinement programs without auxiliary software.

AB - A simple combination of riding motion and an additive term is sufficient to estimate the temperature-dependent isotropic displacement parameters of hydrogen atoms, for use in X-ray structure refinements. The approach is validated against neutron diffraction data, and gives reasonable estimates in a very large temperature range (10-300K). The model can be readily implemented in common structure refinement programs without auxiliary software.

U2 - 10.1107/S2053273314025133

DO - 10.1107/S2053273314025133

M3 - Journal article

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SN - 0108-7673

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EP - 174

JO - Acta Crystallographica Section A: Foundations and Advances

JF - Acta Crystallographica Section A: Foundations and Advances

IS - 2

ER -

A simple approach to estimate isotropic displacement parameters for hydrogen atoms

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