An ethanol‐solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts. Issue 6 (27th May 2014)

• Record Type: Journal Article
• Authors: Dennehy, Mariana; Ferullo, Ricardo M.; Freire, Eleonora; Baggio, Ricardo
• Is Part Of: Acta crystallographica. Volume 70:Issue 6(2014:Jun.)
• Page Start: 627
• Page End: 631
• Publication Date: 2014-05-27
• Subjects: Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229614010869
• Languages: English
• ISSNs: 2053-2296

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>In the title compound, bis(μ‐1, 1‐dioxo‐1, 2‐benzothiazole‐3‐thiolato)‐κ<sup>3</sup><italic>N</italic>, <italic>S</italic>:<italic>S</italic>;κ<sup>3</sup><italic>S</italic>:<italic>N</italic>, <italic>S</italic>‐bis[(1, 1‐dioxo‐1, 2‐benzothiazole‐3‐thiolato‐κ<sup>2</sup><italic>N</italic>, <italic>S</italic>)(ethanol‐κ<italic>O</italic>)bismuth(III)] ethanol hemisolvate, [Bi<sub>2</sub>(C<sub>7</sub>H<sub>4</sub>NO<sub>2</sub>S<sub>2</sub>)<sub>6</sub>(C<sub>2</sub>H<sub>5</sub>OH)<sub>2</sub>]·0.5C<sub>2</sub>H<sub>5</sub>OH, 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 <italic>via</italic> a second type of π–π interaction, generating chains along [1<inline-graphic xlink:href="ark:/27927/pghh4xcqzq" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />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.</p> </abstract>