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An ethanol‐solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
Author(s) -
Dennehy Mariana,
Ferullo Ricardo M.,
Freire Eleonora,
Baggio Ricardo
Publication year - 2014
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229614010869
Subject(s) - benzothiazole , dimer , chemistry , molecule , crystallography , crystal structure , bismuth , density functional theory , stereochemistry , atom (system on chip) , ethanol , chelation , computational chemistry , inorganic chemistry , organic chemistry , computer science , embedded system
In the title compound, bis(μ‐1,1‐dioxo‐1,2‐benzothiazole‐3‐thiolato)‐κ 3 N , S : S ;κ 3 S : N , S ‐bis[(1,1‐dioxo‐1,2‐benzothiazole‐3‐thiolato‐κ 2 N , S )(ethanol‐κ O )bismuth(III)] ethanol hemisolvate, [Bi 2 (C 7 H 4 NO 2 S 2 ) 6 (C 2 H 5 OH) 2 ]·0.5C 2 H 5 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 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.