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Synthesis, crystal structure and thermal properties of bis-(1,3-di-cyclo-hexyl-thio-urea-κS)bis(iso-thiocyanato-κN)cobalt(II).

ABSTRACT: Crystals of the title compound, [Co(NCS)₂(C₁₃H₂₄N₂S)₂], were obtained by the reaction of Co(NCS)₂ with 1,3-di-cyclo-hexyl-thio-urea in ethanol. Its crystal structure consists of discrete complexes that are located on twofold rotation axes, in which the Co^II cations are tetra-hedrally coordinated by two terminal N-bonded thio-cyanate anions and two 1,3-di-cyclo-hexyl-thio-urea ligands. These complexes are linked via inter-molecular N-H⋯S and C-H⋯S hydrogen bonding into chains, which elongate in the b-axis direction. These chains are closely packed in a pseudo-hexa-gonal manner. The CN stretching vibration of the thio-cyanate anions located at 2038 cm^-1 is in agreement with only terminal bonded anionic ligands linked to metal cations in a tetra-hedral coordination. TG-DTA measurements prove the decomposition of the compound at about 227°C. DSC measurements reveal a small endothermic signal before decomposition at about 174°C, which might correspond to melting.

SUBMITTER: Krebs C

PROVIDER: S-EPMC8739206 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of bis-(tetra-methyl-thio-urea-κS)bis(thio-cyanato-κN)cobalt(II).

Project description:In the course of systematic investigations on the synthesis of Co(NCS)2 coordination compounds with different thio-urea ligands, the title compound, [Co(NCS)2(C5H12N2S)2], was obtained. In this compound the CoII cations are coordinated by two crystallographically independent N-bonded thio-cyanate anions and two tetra-methyl-thio-urea ligands into discrete complexes that are located in general positions and show a strongly distorted tetra-hedral geometry. Inter-molecular C-H⋯S hydrogen bonds of different strength can be observed between the discrete complexes, which are connected by pairs of hydrogen bonds into zigzag-like chains that elongate in the b-axis direction. These chains are additionally linked by strong C-H⋯S hydrogen bonds along the a-axis direction, resulting in the formation of layers that are parallel to the ab plane. There is also one weak intra-molecular C-H⋯S hydrogen bond between two neighbouring thio-urea ligands within the complexes. Comparison of the experimental PXRD pattern with that calculated from the single-crystal data prove that a pure phase has been obtained. Thermoanalytical investigations reveal that this compound melts at 364 K and decomposes upon further heating.

| S-EPMC7405571 | biostudies-literature

N-Cyclo-hexyl-N'-(4-nitro-benzo-yl)thio-urea.

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Crystal structure of bis-(N,N'-di-methyl-thio-urea-κS)bis-(thio-cyanato-κN)cobalt(II).

Project description:During systematic investigations on the synthesis of coordination polymers with Co(NCS)2 involving different thio-urea derivatives as coligands, crystals of the title compound Co(NCS)2(N,N'-di-methyl-thio-urea)2, or [Co(C3H8N2S)2(NCS)2], were obtained. These crystals were non-merohedric twins and therefore, a twin refinement using data in HKLF-5 format was performed. In the crystal structure of this compound, the CoII cations are coordinated by two N-terminally bonded thio-cyanate anions as well as two S-bonding N,N'-di-methyl-thio-urea mol-ecules, forming two crystallographically independent discrete complexes each with a strongly distorted tetra-hedral geometry. An intricate network of inter-molecular N-H⋯S and C-H⋯S hydrogen bonds can be found between the complexes. The thermogravimetric curve of the title compound shows two discrete steps in which all coligand mol-ecules have been emitted, which is also accompanied by partial decomposition of the cobalt thio-cyanate. If the measurement is stopped after the first mass loss, only broad reflections of CoS can be found in the XRPD pattern of the residue, which proves that this compound decomposes completely upon heating. However, at lower temperatures an endothermic signal can be found in the DTA and DSC curve, which corresponds to melting, as proven by thermomicroscopy.

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Project description:In the title compound, C(14)H(19)N(3)S, the cyclo-hexane ring has a chair conformation. The almost planar amino-thio-urea unit (r.m.s. deviation = 0.0062?Å) is aligned at a dihedral angle of 45.23?(8)° with respect to the benzene ring. Inter-molecular N-H?N and N-H?S hydrogen bonding stabilizes the crystal structure.

| S-EPMC3089110 | biostudies-literature

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