Dataset Information

Bis(?-N,N-di-allyl-dithio-carbamato)bis[(N,N-di-allyl-dithio-carbamato)cadmium].

ABSTRACT: The title compound, [Cd₂(C₇H₁₀NS₂)₄], is a neutral dinuclear cadmium(II) complex bearing four bis N,N-di-allyl-di-thio-carbamate ligands coordinating to two Cd^II cations. In each of the monomeric subunits, there are four S atoms of two di-thio-carbamate ligands [Cd-S = 2.5558?(3), 2.8016?(3), 2.6050?(3) and 2.5709?(3)?Å] that coordinate to one Cd^II atom in a bidentate mode. The dimers are located over an inversion centre bridged by two additional bridging Cd-S bonds [2.6021?(3)?Å], leading to a substantial distortion of the geometry of the monomeric subunit from the expected square-planar geometry. The five-coordinate environment around each of the Cd^II ions in the dimer is best described as substanti-ally tetra-gonally distorted square pyramidal. The di-thio-carbamate groups are themselves planar and are also coplanar with the Cd^II ions. The negative charge on these groups is delocalized by resonance across the S atoms bound to the Cd^II cation. This delocalization of the ? electrons in the di-thio-carbamate groups also extends to the C-N bonds as they reveal significant double bond character [C-N = 1.3213?(16) and 1.3333?(15)?Å].

SUBMITTER: Onwudiwe DC

PROVIDER: S-EPMC5588579 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Publications

Bis(μ-N,N-di-allyl-dithio-carbamato)bis[(N,N-di-allyl-dithio-carbamato)cadmium].

Onwudiwe Damian C DC Hrubaru Madalina M Hosten Eric C EC Arderne Charmaine C

Acta crystallographica. Section E, Crystallographic communications 20170821 Pt 9

The title compound, [Cd2(C7H10NS2)4], is a neutral dinuclear cadmium(II) complex bearing four bis N,N-di-allyl-di-thio-carbamate ligands coordinating to two CdII cations. In each of the monomeric subunits, there are four S atoms of two di-thio-carbamate ligands [Cd-S = 2.5558 (3), 2.8016 (3), 2.6050 (3) and 2.5709 (3) Å] that coordinate to one CdII atom in a bidentate mode. The dimers are located over an i ...[more]

PMID: 28932473

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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

Bis(?-N,N-di-allyl-dithio-carbamato)bis[(N,N-di-allyl-dithio-carbamato)cadmium].

Publications

Bis(μ-<i>N</i>,<i>N</i>-di-allyl-dithio-carbamato)bis[(<i>N</i>,<i>N</i>-di-allyl-dithio-carbamato)cadmium].

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