Inorganic Chemistry

Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data

Authors

  • Paul Klar Institute of Physics of the Czech Academy of Sciences; Prague, Czechia ,
  • Yasar Krysiak Institute of Inorganic Chemistry of the Leibniz University Hannover; Hannover, Germany ,
  • Hongyi Xu Department of Materials and Environmental Chemistry, Stockholm University; Stockholm, Sweden ,
  • Gwladys Steciuk Institute of Physics of the Czech Academy of Sciences; Prague, Czechia ,
  • Jung Cho Department of Materials and Environmental Chemistry, Stockholm University; Stockholm, Sweden ,
  • Xiaodong Zou Department of Materials and Environmental Chemistry, Stockholm University; Stockholm, Sweden ,
  • Lukas Palatinus Institute of Physics of the Czech Academy of Sciences; Prague, Czechia

Abstract

Dynamical diffraction effects are usually considered a nuisance for structure analysis from continuous-rotation 3D electron diffraction (3D ED) data like cRED and MicroED. Here we demonstrate that by accounting for these effects during the structure refinement, significantly improved models can be obtained in terms of accuracy and reliability with up to four-fold reduction of the noise level in difference Fourier maps in comparison to the standard structure determination routines that ignore dynamical diffraction. As dynamical diffraction effects break the inversion symmetry of the diffraction, they allow a quick, easy, and reliable determination of the absolute structure of chiral crystals.

Content

Thumbnail image of Main_text.pdf

Supplementary material

Thumbnail image of Supplementary.pdf
Supplementary material
Includes Materials and methods, Supplementary text, figures S1-S19, Tables S1-S23.