How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal-organic frameworks.

ABSTRACT: Three-dimensional electron diffraction (3D ED) has been used for ab initio structure determination of various types of nanocrystals, such as metal-organic frameworks (MOFs), zeolites, metal oxides and organic crystals. These crystals are often obtained as polycrystalline powders, which are too small for single-crystal X-ray diffraction (SCXRD). While it is now possible to obtain accurate atomic positions of nanocrystals by adopting kinematical refinement against 3D ED data, most new structures are refined with isotropic displacement parameters (U _eq), which limits the detection of possible structure disorders and atomic motions. Anisotropic displacement parameters (ADPs, U^ij ) obtained by anisotropic structure refinement, on the other hand, provid

SUBMITTER: Samperisi L 

PROVIDER: S-EPMC9252158 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature