INQUISUR   21779
INSTITUTO DE QUIMICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
2. Tris(1,2-benzoisothiazol-3-thionato-1,1-dioxide- К:N,К:S)bismuth(III), ethanol solvate. Acta Crystallographica Section C70 (Part 6) (2014) Jun 15; 627-631
Autor/es:
MARIANA DENNEHY; RICARDO M. FERULLO; ELEONORA FREIRE; RICARDO BAGGIO
Revista:
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS
Editorial:
WILEY-BLACKWELL PUBLISHING, INC
Referencias:
Lugar: Londres; Año: 2014 vol. 70 p. 627 - 631
ISSN:
0108-2701
Resumen:
In the title compound, bis(μ-1,1-dioxo-1,2-benzothiazole-3-thiolato)-κ3N,S:S;κ3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-κ2N,S)(ethanol-κO)bismuth(III)] ethanol hemisolvate, [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 presnts two `semicoordination´ contacts, one from a pendant ethanol solvent molecule and a second one from an S atom of a centrosymmetrically related molecule. This latter interaction complements two π?π 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 π?π interaction, generating chains along [11]. Two ethanol molecules, one of 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 vibrational assignations were confirmed by employing theoretical density functional theory (DFT) methods.