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Crystal structures and Hirshfeld surface analyses of (N-hexyl-N-methyl-dithio-carbamato-?2S,S')triphenyl-tin(IV) and [N-methyl-N-(2-phenyl-ethyl)-dithio-carbamato-?2S,S']tri-phenyl-tin(IV).

ABSTRACT: The crystal and mol-ecular structures of two tri-phenyl-tin di-thio-carbamate compounds, viz. [Sn(C6H5)3(C8H16NS2)], (I), and [Sn(C6H5)3(C10H12NS2)], (II), are described. The di-thio-carbamate ligand in each mol-ecule coordinates in an asymmetric fashion resulting in heavily distorted tetra-hedral C3S coordin-ation geometries for the Sn atoms, with the distortions traced to the close approach of the non-coordinating thione-S atom. The mol-ecular packing in both compounds features C-H??(Sn-phen-yl) inter-actions. In (I), the donors are Sn-phenyl-C-H groups leading to centrosymmetric aggregates, while in (II), the donors are both Sn-phenyl-C-H and methyl-C-H groups leading to supra-molecular chains propagating along the b axis. The identified aggregates assemble into their respective crystals with no directional inter-actions between them. An analysis of the Hirshfeld surfaces show distinctive patterns, but an overwhelming predominance (>99% in each case) of H?H, C?H/H?C and S?H/H?S contacts on the respective Hirshfeld surface.

SUBMITTER: Mohamad R

PROVIDER: S-EPMC5947476 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature

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Crystal structures and Hirshfeld surface analyses of (N-hexyl-N-methyl-dithio-carbamato-κ2S,S')triphenyl-tin(IV) and [N-methyl-N-(2-phenyl-ethyl)-dithio-carbamato-κ2S,S']tri-phenyl-tin(IV).

Mohamad Rapidah R Awang Normah N Kamaludin Nurul Farahana NF Jotani Mukesh M MM Tiekink Edward R T ERT

Acta crystallographica. Section E, Crystallographic communications 20180406 Pt 5

The crystal and mol-ecular structures of two tri-phenyl-tin di-thio-carbamate compounds, viz. [Sn(C6H5)3(C8H16NS2)], (I), and [Sn(C6H5)3(C10H12NS2)], (II), are described. The di-thio-carbamate ligand in each mol-ecule coordinates in an asymmetric fashion resulting in heavily distorted tetra-hedral C3S coordin-ation geometries for the Sn atoms, with ...[more]

PMID: 29850080

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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

Crystal structures and Hirshfeld surface analyses of (N-hexyl-N-methyl-dithio-carbamato-?2S,S')triphenyl-tin(IV) and [N-methyl-N-(2-phenyl-ethyl)-dithio-carbamato-?2S,S']tri-phenyl-tin(IV).

Publications

Crystal structures and Hirshfeld surface analyses of (<i>N</i>-hexyl-<i>N</i>-methyl-dithio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>')triphenyl-tin(IV) and [<i>N</i>-methyl-<i>N</i>-(2-phenyl-ethyl)-dithio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>']tri-phenyl-tin(IV).

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