Dataset Information

Di-n-butyl-bis-(N-ethyl-N-phenyl-dithio-carbamato-?S)tin(IV).

ABSTRACT: The title compound, [Sn(C(4)H(9))(2)(C(9)H(10)NS(2))(2)], features a tetra-hedrally coordinated Sn(IV) atom; the dithio-carbamate ligands coordinate in a monodentate fashion, accompanied by two n-butyl chains. The non-coordinating thione S atoms are each proximate to the Sn(IV) atom [3.0136?(7) and 2.9865?(8)?Å], giving rise to distortions from the ideal geometry as evident in the wide C-Sn-C bond angle of 139.06?(12) °. In the crystal, C-H?S inter-actions lead to the formation of a linear supra-molecular chain along the b axis. The chains are aligned into layers by C-H?? inter-actions, and the layers stack along [001]. One of the ethyl groups is statistically disordered over two sets of sites.

SUBMITTER: Kamaludin NF

PROVIDER: S-EPMC3254340 | biostudies-other | 2012 Jan

REPOSITORIES: biostudies-other

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Publications

Di-n-butyl-bis-(N-ethyl-N-phenyl-dithio-carbamato-κS)tin(IV).

Kamaludin Nurul Farahana NF Baba Ibrahim I Awang Normah N Mohamed Tahir Mohamed Ibrahim MI Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20111223 Pt 1

The title compound, [Sn(C(4)H(9))(2)(C(9)H(10)NS(2))(2)], features a tetra-hedrally coordinated Sn(IV) atom; the dithio-carbamate ligands coordinate in a monodentate fashion, accompanied by two n-butyl chains. The non-coordinating thione S atoms are each proximate to the Sn(IV) atom [3.0136 (7) and 2.9865 (8) Å], giving rise to distortions from the ideal geometry as evident in the wide C-Sn-C bond angle of 139.06 (12) °. In the crystal, C-H⋯S inter-actions lead to the formation of a linear supra ...[more]

PMID: 22259373

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Project description:The crystal and mol-ecular structures of the title organotin di-thio-carbamate compounds, [Sn(C6H5)3(C7H10NS2)] (I) and [Sn(C6H5)2(C7H10NS2)2] (II), present very distinct tin atom coordination geometries. In (I), the di-thio-carbamate ligand is asymmetrically coordinating with the resulting C3S2 donor set defining a coordination geometry inter-mediate between square-pyramidal and trigonal-bipyramidal. In (II), two independent mol-ecules comprise the asymmetric unit, which differ in the conformations of the allyl substituents and in the relative orientations of the tin-bound phenyl rings. The di-thio-carbamate ligands in (II) coordinate in an asymmetric mode but the Sn-S bonds are more symmetric than observed in (I). The resulting C2S4 donor set approximates an octa-hedral coordination geometry with a cis-disposition of the ipso-carbon atoms and with the more tightly bound sulfur atoms approximately trans. The only directional inter-molecular contacts in the crystals of (I) and (II) are of the type phenyl-C-H⋯π(phen-yl) and vinyl-idene-C-H⋯π(phen-yl), respectively, with each leading to a supra-molecular chain propagating along the a-axis direction. The calculated Hirshfeld surfaces emphasize the importance of H⋯H contacts in the crystal of (I), i.e. contributing 62.2% to the overall surface. The only other two significant contacts also involve hydrogen, i.e. C⋯H/H⋯C (28.4%) and S⋯H/H⋯S (8.6%). Similar observations pertain to the individual mol-ecules of (II), which are clearly distinguishable in their surface contacts, with H⋯H being clearly dominant (59.9 and 64.9%, respectively) along with C⋯H/H⋯C (24.3 and 20.1%) and S⋯H/H⋯S (14.4 and 13.6%) contacts. The calculations of energies of inter-action suggest dispersive forces make a significant contribution to the stabilization of the crystals. The exception is for the C-H⋯π contacts in (II) where, in addition to the dispersive contribution, significant contributions are made by the electrostatic forces.

Dataset Information

Di-n-butyl-bis-(N-ethyl-N-phenyl-dithio-carbamato-?S)tin(IV).

Publications

Di-n-butyl-bis-(N-ethyl-N-phenyl-dithio-carbamato-κS)tin(IV).

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