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Crystal structures of two Co(NCS)₂ urotropine coordination compounds with different Co coordinations.

ABSTRACT: The reaction of Co(NCS)₂ with urotropine in ethanol leads to the formation of two different compounds, namely, bis-(ethanol-κO)bis-(hexa-methyl-ene-tetra-mine-κN)bis-(thio-cyanato-κN)cobalt(II)-di-aqua-κ ²O-bis-(hexa-methyl-ene-tetra-mine-κN)bis-(thio-cyanato-κN)cobalt(II)-ethanol-hexa-methyl-ene-tetra-mine (1.2/0.8/1.6/4), [Co(NCS)₂(C₆H₁₂N₄)₂(C₂H₆O)₂]_1.2·[Co(NCS)₂(C₆H₁₂N₄)₂(H₂O)₂]_0.8·1.6C₂H₆O·4C₆H₁₂N₄, 1, and tris-(ethanol-κO)(hexa-methyl-ene-tetra-mine-κN)bis(thio-cyanato-κN)cobalt(II), [Co(NCS)₂(C₆H₁₂N₄)(C₂H₆O)₃], 2. In the crystal structure of compound 1, two crystallographically independent discrete complexes are observed that are located on centres of inversion. In one of them, the Co cation is octa-hedrally coordinated to two terminal N-bonded thio-cyanate anions, two urotropine ligands and two ethanol mol-ecules, whereas in the second complex 80% of the coordinating ethanol is exchanged by water. Formally, compound 1 is a mixture of two different complexes, i.e. di-aqua-dithio-cyanato-bis-(urotropine)cobalt(II) and di-ethano-ldi-thio-cyanato-bis-(uro-trop-ine)cobalt(II), that contain additional ethanol and urotropine solvate mol-ecules leading to an overall composition of [Co(NCS)₂(urotropine)₂(ethanol)_1.2(H₂O)_0.8·0.8ethanol·4urotropine. Both discrete complexes are linked by inter-molecular O-H⋯O and O-H⋯N hydrogen bonding and additional urotropine solvate mol-ecules into chains, which are further connected into layers. These layers combine into a three-dimensional network by pairs of centrosymmetric inter-molecular C-H⋯S hydrogen bonds. In the crystal structure of compound 2, di-thio-cyanato-(urotropine)tri-ethano-lcobalt(II), the cobalt cation is octa-hedrally coordinated to two terminal N-bonded thio-cyanate anions, one urotropine ligand and three ethanol mol-ecules into discrete complexes, which are located in general positions. These complexes are linked by inter-molecular O-H⋯N hydrogen bonding into layers, which are further connected into a three-dimensional network by inter-molecular C-H⋯S hydrogen bonding.

SUBMITTER: Krebs C

PROVIDER: S-EPMC8900509 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature

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Crystal structures of two Co(NCS)2 urotropine coordination compounds with different Co coordinations.

Krebs Christoph C Jess Inke I Näther Christian C

Acta crystallographica. Section E, Crystallographic communications 20220203 Pt 3

The reaction of Co(NCS)2 with urotropine in ethanol leads to the formation of two different compounds, namely, bis-(ethanol-κO)bis-(hexa-methyl-ene-tetra-mine-κN)bis-(thio-cyanato-κN)cobalt(II)-di-aqua-κ 2O-bis-(hexa-methyl-ene-tetra-mine-κN)bis-(thio-cyanato-κN)cobalt(II)-ethanol-hexa-methyl-ene-tetra-mine (1.2/0.8/1.6/4), [Co(NCS)2(C6H12N4)2(C2H6O)2< ...[more]

PMID: 35371555

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Project description:In this article, we describe the successful synthesis of three coordination compounds formed by the ligands 3-aminopyridine, 4-aminopyridine, and isothiocyanate ion with copper atoms and 4-aminopyridine and isothiocyanate ion with cadmium atoms, and their structural characterizations. The crystal structures of the compounds were determined by single crystal X-ray diffraction. According to that technique, the open formulae of these compounds are [Cu(3-aminopyridine)2(NCS)2] (1), [Cu(4-aminopyridine)3(NCS)2] (2), and [Cd(4-aminopyridine)2(NCS)Cl] (3). In addition, the suitability of the structures of the compounds was characterized by elemental analysis, thermal analysis, and Fourier transform infrared spectroscopy. The single crystal X-ray diffraction analyses of these coordination compounds showed that the first of these coordination compounds had a 1D crystal structure and the other two had a 3D crystal structure. N-H⋯S, N-H⋯N, N-H⋯Cl, N-H⋯π, and C-H⋯π bonds and their combinations were effective in the formation of the crystal structures of the said coordination compounds. The metal atoms [Cu(II), Cu(II), and Cd(II)] in these coordination compounds were surrounded by various ligand molecules in a square planar, square pyramidal, and octahedral arrangement, respectively. In order to investigate some chemical and structural properties of these coordination compounds, theoretical calculations were performed with the software package Gaussian 03. The highest occupied molecular orbital (HOMO), lowest occupied molecular orbital (LUMO), and natural bond orbital (NBO) values of the coordination compounds were used in these calculations. When the energy gap value between the HOMO and LUMO states of the compounds was examined, it was predicted that compound 3 may have lower kinetic stability, higher chemical activity, and lower semiconductor properties than all the other compounds. According to the Hirshfeld surface analysis of the compounds, C⋯H, S⋯H, H⋯H, and N⋯H interactions are generally seen in the crystal structures of all compounds. In addition, Cd⋯Cl, Cd⋯S, H⋯Cl, and Cl⋯Cl interactions also occur in compound 3.

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Crystal structures of two Co(NCS)₂ urotropine coordination compounds with different Co coordinations.

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Crystal structures of two Co(NCS)<sub>2</sub> urotropine coordination compounds with different Co coordinations.

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