期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 51, 期 -, 页码 1094-1101出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576718007604
关键词
electron diffraction; continuous rotation electron diffraction; structure determination; structure refinement; oxofluorides; zeolites
资金
- Swedish Research Council (VR)
- Swedish Governmental Agency for Innovation Sytems (VINNOVA)
- Knut and Alice Wallenbergs Foundation through the project grant 3DEM-NATUR
The continuous rotation electron diffraction (cRED) method has the capability of providing fast three-dimensional electron diffraction data collection on existing and future transmission electron microscopes; unknown structures could be potentially solved and refined using cRED data collected from nano-and submicrometre-sized crystals. However, structure refinements of cRED data using SHELXL often lead to relatively high R1 values when compared with those refined against single-crystal X-ray diffraction data. It is therefore necessary to analyse the quality of the structural models refined against cRED data. In this work, multiple cRED data sets collected from different crystals of an oxofluoride (FeSeO3F) and a zeolite (ZSM-5) with known structures are used to assess the data consistency and quality and, more importantly, the accuracy of the structural models refined against these data sets. An evaluation of the precision and consistency of the cRED data by examination of the statistics obtained from the data processing software DIALS is presented. It is shown that, despite the high R1 values caused by dynamical scattering and other factors, the refined atomic positions obtained from the cRED data collected for different crystals are consistent with those of the reference models refined against single-crystal X-ray diffraction data. The results serve as a reference for the quality of the cRED data and the achievable accuracy of the structural parameters.
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