The single-crystal structure of the organic superconductor βCO-(BEDT-TTF)2I3 from a powder grain

Abstract

Synchrotron radiation diffraction data have been collected at 200 K on a microscopic single crystal (dimensions 12 × 10 × 2 µm) of the title compound, where BEDT-TTF is bis(ethylenedithio)tetrathiafulvalene, C10H8S8. 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 βCO-(BEDT-TTF)2I3−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.