Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data

0573741 - FZÚ 2024 RIV US eng J - Journal Article
Klar, Paul Benjamin - Krysiak, Yaşar - Xu, H. - Steciuk, Gwladys - Cho, J. - Zou, X. - Palatinus, Lukáš
Accurate structure models and absolute configuration determination using dynamical effects in continuous-rotation 3D electron diffraction data.
Nature Chemistry. Roč. 15, č. 6 (2023), s. 848-855. ISSN 1755-4330. E-ISSN 1755-4349
R&D Projects: GA MŠMT LM2018110; GA MŠMT(CZ) EF16_019/0000760; GA ČR GA19-08032S; GA ČR(CZ) GX21-05926X
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : 3D electron diffraction * crystal structure * dynamical diffraction effects
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 21.8, year: 2022
Method of publishing: Open access

Continuous-rotation 3D electron diffraction methods are increasingly popular for the structure analysis of very small organic molecular crystals and crystalline inorganic materials. Dynamical diffraction effects cause non-linear deviations from kinematical intensities that present issues in structure analysis. Here, a method for structure analysis of continuous-rotation 3D electron diffraction data is presented that takes multiple scattering effects into account. Dynamical and kinematical refinements of 12 compounds—ranging from small organic compounds to metal–organic frameworks to inorganic materials—are compared, for which the new approach yields significantly improved models in terms of accuracy and reliability with up to fourfold reduction of the noise level in difference Fourier maps.
Permanent Link: https://hdl.handle.net/11104/0344125