TY - JOUR
T1 - A simple approach to estimate isotropic displacement parameters for hydrogen atoms
AU - Madsen, Anders Østergaard
AU - Hoser, Anna Agnieszka
PY - 2015/3/1
Y1 - 2015/3/1
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
C2 - 25727865
SN - 0108-7673
VL - 71
SP - 169
EP - 174
JO - Acta Crystallographica. Section A: Foundations of Crystallography
JF - Acta Crystallographica. Section A: Foundations of Crystallography
IS - 2
ER -