An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
In the title compound, bis([mu]-1,1-dioxo-1,2-benzothiazole-3-thiolato)-[Ҡ]3N,S:S;[Ҡ]3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-[Ҡ]2N,S)(ethanol-[Ҡ]O)bismuth(III)] ethanol hemisolvate, [Bi2(C7H4NO2S2)6(C2H5OH)2]·0.5C2H5OH, three independent thiosaccharinate (tsac) anions chelate the metal c...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/30337 |
| Acceso en línea: | http://hdl.handle.net/11336/30337 |
| Access Level: | acceso abierto |
| Palabra clave: | Thiosaccharinate Bi Complex Semicoordianation Dft https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | In the title compound, bis([mu]-1,1-dioxo-1,2-benzothiazole-3-thiolato)-[Ҡ]3N,S:S;[Ҡ]3S:N,S-bis[(1,1-dioxo-1,2-benzothiazole-3-thiolato-[Ҡ]2N,S)(ethanol-[Ҡ]O)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 [1{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. |
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