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- Title
A simple approach to estimate isotropic displacement parameters for hydrogen atoms.
- Authors
Madsen, Anders Østergaard; Hoser, Anna Agnieszka
- 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 (10-300 K). The model can be readily implemented in common structure refinement programs without auxiliary software.
- Subjects
HYDROGEN atom; ISOTROPY subgroups; X-rays; NEUTRON diffraction; TEMPERATURE
- Publication
Acta Crystallographica. Section A, Foundations & Advances, 2015, Vol 71, Issue 2, p169
- ISSN
2053-2733
- Publication type
Article
- DOI
10.1107/S2053273314025133