An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination` contact

MARIANA DENNEHY; RICARDO M. FERULLO; E. FREIRE; R. BAGGIO

Acta Crystalographica Section C

Wiley

Lugar: Hoboken, NJ; Año: 2014 vol. 70 p. 627 - 631

2053-2296

In the title compound, bis(m-1,1-dioxo-1,2-benzothiazole-3-thiolato)-k3N,S:S; k3S:N,S-bis[(1,1-dioxo-1,2,benzothiazole-3-thiolato-k2N,S) (ethanol-kO)bismuth(II)] ethanol hemisolvated, [Bi2(C7H4NO2S2)6(C2H5OH)2].0.5C2H5OH, three independent thiosaccharinate (tsac) anions chelate the metal centre through the endocyclic N and exocyclic S atoms. The complex also presents two semicoordination contacts, one from a pendant ethanol solvent molecule and a second one from an S atom of a centroxymmetrically related molecule. This latter interaction complements two pi-pi interactions between tsac rings to form a dimeric entity which is the elemental unit that builds up the crystal structure. These dinuclear units are connected to each other via a second type of pi-pi interaction, generating chains along [1-11]. Two ethanol molecules, one to them of full occupancy at a general position and semicoordinated to the central cation, and a second one depleted and disordered around a symmetry centre, stabilize the structure. The complex was studied theoretically and the vibration assignations were confirmed by employing DFT methods.