Dynamical refinement with multipolar electron scattering factors

0586763 - FZÚ 2025 RIV GB eng J - Journal Article
Olech, B. - Brázda, Petr - Palatinus, Lukáš - Dominiak, P.M.
Dynamical refinement with multipolar electron scattering factors.
IUCrJ. Roč. 11, May (2024), s. 309-324. ISSN 2052-2525. E-ISSN 2052-2525
R&D Projects: GA MŠMT LM2023051; GA ČR(CZ) GF21-44862L
Institutional support: RVO:68378271
Keywords : electron crystallography * 3D electron diffraction * microcrystal electron diffraction * dynamical refinement * transferable aspherical atom model
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.9, year: 2022
Method of publishing: Open access

Dynamical refinement is a well established method for refining crystal structures against 3D electron diffraction (ED) data and its benefits have been discussed in the literature. However, until now, dynamical refinements have only been conducted using the independent atom model (IAM). Recent research has shown that a more accurate description can be achieved by applying the transferable aspherical atom model (TAAM), but this has been limited only to kinematical refinements. In this study, we combine dynamical refinement with TAAM for the crystal structure of 1-methyluracil, using data from precession ED. Our results show that this approach improves the residual Fourier electrostatic potential and refinement figures of merit. Furthermore, it leads to systematic changes in the atomic displacement parameters of all atoms and the positions of hydrogen atoms.
Permanent Link: https://hdl.handle.net/11104/0354411