Crystal structure of bis-(ethyl-enedi-thio)-tetra-thia-fulvalenium μ2-acetato-bis-[tri-bromido-rhenate(III)] 1,1,2-tri-chloro-ethane hemisolvate

Abstract

The asymmetric unit of the title salt, (C10H8S8)[Re2Br6(CH3COO)]·0.5C2H3Cl3, contains one bis-(ethyl-enedi-thio)-tetra-thia-fulvalene (ET) radical cation, one μ2-acetato-bis-[tri-bromido-rhenate(III)] anion and a 1,1,2-tri-chloro-ethane mol-ecule with half-occupancy disordered about a twofold rotation axis. The tetra-thia-fulvalene fragment adopts an almost planar configuration typical of the ET radical cation. The C atoms of both ethyl-enedi-thio fragments in the cation are disordered over two orientations with occupancy factors 0.65:0.35 and 0.77:0.23. In the anion, six Br atoms and a μ2-acetate ligand form a strongly distorted cubic O2Br6 coordination polyhedron around the Re2 dinuclear centre. In the crystal, centrosymmetrically related ET cations and Re2O2Br6 anions are linked into dimers by π-π stacking inter-actions [centroid-to-centroid distance = 3.826 (8) Å] and by pairs of additional Re⋯Br contacts [3.131 (3) Å], respectively. The dimers are further packed into a three-dimensional network by non-directional inter-ionic electrostatic forces and by C-H⋯Br and C-H⋯S hydrogen bonds. The disordered 1,1,2-tri-chloro-ethane mol-ecules occupy solvent-accessible channels along the b axis.

Keywords: bis­(ethyl­enedi­thio)­tetra­thia­fulvalene; crystal structure; quadruple metal–metal bond; radical cation salt; rhenium.

Figure 1

The asymmetric unit of the title compound, with displacement ellipsoids drawn at the 50% probability level. [Symmetry code: (i) − − x, y, −z.] Only one component of the disordered 1,1,2-tri­chloro­ethane mol­ecule and the major component of the ET cation are shown. Colour codes: C, grey; H, white; O, red; S, yellow; Cl, green; Br, brown, Re, violet.

Figure 2

Partial crystal packing of the title compound, with displacement ellipsoids shown at the 50% probability level. Only one component of the disordered 1,1,2-tri­chloro­ethane mol­ecule and the major component of the ET mol­ecule are shown. Colour codes: C, grey, H, white, O, red, S, yellow, Cl, green, Br, brown, Re, violet.