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. 2022 Feb 3;78(Pt 3):264-269.
doi: 10.1107/S2056989022001037. eCollection 2022 Feb 1.

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

Christoph Krebs  1 , Inke Jess  1 , Christian Näther  1
Affiliations

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

Christoph Krebs et al. Acta Crystallogr E Crystallogr Commun. .

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.

Keywords: cobalt thio­cyanate; crystal structure; hydrogen bonding; mixed ligand occupation; urotropine.

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Figures

Figure 1
Figure 1
Crystal structure of compound 1 with labelling and displacement ellipsoids drawn at the 50% probability level. Symmetry code for the generation of equivalent atoms: (i) −x + 1, −y + 1, −z + 2; (ii) −x + 2, −y + 1, −z + 1.
Figure 2
Figure 2
Crystal structure of compound 2 with labelling and displacement ellipsoids drawn at the 50% probability level.
Figure 3
Figure 3
View of the discrete complex in compound 1 built up of Co1, which is connected to two urotropine solvate mol­ecules via inter­molecular O—H⋯N hydrogen bonding (shown as dashed lines).
Figure 4
Figure 4
View of the two different coordinations of Co2 in compound 1 with H2O (top) and ethanol (bottom) with inter­molecular hydrogen bonding shown as dashed lines.
Figure 5
Figure 5
Part of the crystal structure of compound 1 showing the connection of the discrete complexes by the urotropine solvate mol­ecules via inter­molecular O—H⋯N hydrogen bonding (shown as dashed lines).
Figure 6
Figure 6
Crystal structure of compound 1 with a view along the crystallographic b axis and inter­molecular hydrogen bonding shown as dashed lines.
Figure 7
Figure 7
Crystal structure of compound 2 with a view along the crystallographic a axis and inter­molecular O—H⋯N hydrogen bonding shown as dashed lines.
See this image and copyright information in PMC

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