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Published on: February 9, 2017
The single-crystal structure of the organic superconductor betaCO-(BEDT-TTF)2I3 from a powder grain
1European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble CEDEX, France, and Centre for Crystallographic Studies, Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark. madsen@esrf.fr
Abstract:
Synchrotron radiation diffraction data have been collected at 200 K on a microscopic single crystal (dimensions 12 x 10 x 2 µm) of the title compound, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, C(10)H(8)S(8). The quality of the diffraction data allowed a full structure refinement and enabled the determination of structural details such as the conformations of the ethylene groups as well as the occupancy of the triiodide sites. The compound was found to be slightly iodine-deficient and better described as beta(CO)-(BEDT-TTF)(2)I(3-x) [x = 0.014 (3)]. One of the ethylene groups of the BEDT-TTF cation is disordered at this temperature and exists in two distinct conformations with occupancies which are identical within the standard uncertainty.
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