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

MARIANA DENNEHY; RICARDO M. FARULLO; ELEONORA FREIRE; RICARDO BAGGIO

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

WILEY-BLACKWELL PUBLISHING, INC

Lugar: Londres; Año: 2014 vol. 70 p. 627 - 631

0108-2701

In the title compound, bis(-1,1-dioxo-1,2-benzothiazole-3-thiolato)-3N,S:S;3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-2N,S)(ethanol-O)bismuth(III)] ethanol hemisolvate,[Bi2(C7H4NO2S2)6(C2H5OH)2]0.5C2H5OH, three independentthiosaccharinate (tsac) anions chelate the metalcentre through the endocyclic N and exocyclic S atoms. Thecomplex also presnts two ?semicoordination? contacts, onefrom a pendant ethanol solvent molecule and a second onefrom an S atom of a centrosymmetrically related molecule.This latter interaction complements two ? interactionsbetween tsac rings to form a dimeric entity which is theelemental unit that builds up the crystal structure. Thesedinuclear units are connected to each other via a second typeof ? interaction, generating chains along [111]. Two ethanolmolecules, one of them of full occupancy at a general positionand semicoordinated to the central cation, and a second onedepleted and disordered around a symmetry centre, stabilizethe structure. The complex was studied theoretically and thevibrational assignations were confirmed by employing theoreticaldensity functional theory (DFT) methods.