Dataset Information

[N-Benzyl-N-(2-phenyl-eth-yl)di-thio-carbamato-?²S,S']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-?²S,S']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.

ABSTRACT: The crystal and mol-ecular structures of two tri-phenyl-tin di-thio-carbamates, [Sn(C₆H₅)₃(C₁₆H₁₆NS₂)], (I), and [Sn(C₆H₅)₃(C₇H₁₄NO₂S₂)], (II), are described. In (I), the di-thio-carbamate ligand coordinates the Sn^IV atom in an asymmetric manner, leading to a highly distorted trigonal-bipyramidal coordination geometry defined by a C₃S₂ donor set with the weakly bound S atom approximately trans to one of the ipso-C atoms. A similar structure is found in (II), but the di-thio-carbamate ligand coordinates in an even more asymmetric fashion. The packing in (I) features supra-molecular chains along the c axis sustained by C-H?? inter-actions; chains pack with no directional inter-actions between them. In (II), supra-molecular layers are formed, similarly sustained by C-H?? inter-actions; these stack along the b axis. An analysis of the Hirshfeld surfaces for (I) and (II) confirms the presence of the C-H?? inter-actions but also reveals the overall dominance of H?H contacts in the respective crystals.

SUBMITTER: Mohamad R

PROVIDER: S-EPMC5050781 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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Publications

[N-Benzyl-N-(2-phenyl-eth-yl)di-thio-carbamato-κ2S,S']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ2S,S']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.

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

Acta crystallographica. Section E, Crystallographic communications 20160927 Pt 10

The crystal and mol-ecular structures of two tri-phenyl-tin di-thio-carbamates, [Sn(C6H5)3(C16H16NS2)], (I), and [Sn(C6H5)3(C7H14NO2S2)], (II), are described. In (I), the di-thio-carbamate ligand coordinates the SnIV atom in an asymmetric manner, leading to a highly distorted trigonal-bipyramidal coordination geometry defined by a C3 ...[more]

PMID: 27746946

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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

[N-Benzyl-N-(2-phenyl-eth-yl)di-thio-carbamato-?²S,S']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-?²S,S']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.

Publications

[<i>N</i>-Benzyl-<i>N</i>-(2-phenyl-eth-yl)di-thio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.

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[N-Benzyl-N-(2-phenyl-eth-yl)di-thio-carbamato-?2S,S']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-?2S,S']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.

Publications

[<i>N</i>-Benzyl-<i>N</i>-(2-phenyl-eth-yl)di-thio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-κ<sup>2</sup><i>S</i>,<i>S</i>']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

[N-Benzyl-N-(2-phenyl-eth-yl)di-thio-carbamato-?²S,S']tri-phenyl-tin(IV) and [bis-(2-meth-oxy-eth-yl)di-thio-carbamato-?²S,S']tri-phenyl-tin(IV): crystal structures and Hirshfeld surface analysis.