artículo con referato
"An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from “semicoordination” contacts"
Mariana Dennehy, Ricardo M. Ferullo, Eleonora Freire and Ricardo Baggio
Acta Cryst. C 70(6) (2014) 627-631
Abstract
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, [Bi
2(C
7H
4NO
2S
2)
6(C
2H
5OH)
2]·0.5C
2H
5OH, 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 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 [1
1]. 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.
DEPARTAMENTO FISICA DE LA MATERIA CONDENSADA