Title
CELLOPT: improved unit-cell parameters for electron diffraction data of small-molecule crystals
Jens Luebben
Bruker AXS
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Abstract
Electron diffraction enables structure determination of organic small molecules using crystals that are too small for conventional X-ray crystallography. However, because of uncertainties in the experimental parameters, notably the detector distance, the unit-cell parameters and the geometry of the structural models are typically less accurate and precise compared with results obtained by X-ray diffraction. Here, an iterative procedure to optimize the unit-cell parameters obtained from electron diffraction using idealized restraints is proposed. The cell optimization routine has been implemented as part of the structure refinement, and a gradual improvement in lattice parameters and data quality is demonstrated. It is shown that cell optimization, optionally combined with geometrical corrections for any apparent detector distortions, benefits refinement of electron diffraction data in small-molecule crystallography and leads to more accurate structural models.
Keywords
electron diffractionprecision of unit-cell parameterscrystal structure determinationcompensation for experimental and instrumental errors
Object type
Language
English [eng]
Persistent identifier
phaidra.univie.ac.at/o:1632208
Appeared in
Title
Journal of Applied Crystallography
Volume
55
Issue
3
ISSN
1600-5767
Issued
2022
From page
647
To page
655
Publication
International Union of Crystallography (IUCr)
Version type
Date issued
2022
Access rights
Rights
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