Crystal structure of aqua-tris-(isonicotinamide-κN)bis-(thio-cyanato-κN)cobalt(II) 2.5-hydrate.

Tristan Neumann,Inke Jess,Christian Näther

doi:10.1107/s2056989016012470

Tristan Neumann, Inke Jess + Show 1 more

Open Access

https://doi.org/10.1107/s2056989016012470

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Abstract

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]·2.5H2O, comprises one CoII cation, three isonicotinamide ligands, two thio-cyanate anions, one aqua ligand and two water solvent mol-ecules in general positions, as well as one water solvent mol-ecule that is located on a twofold rotation axis. The CoII cations are octa-hedrally coordinated by two terminally N-bonded thio-cyanate anions, one water mol-ecule and three isonicotinamide ligands, each coordinating via the pyridine N atom. The discrete complexes are linked by inter-molecular O-H⋯O, N-H⋯O and N-H⋯S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water mol-ecules are located. The latter are linked by further O-H⋯O hydrogen bonds to the network. There are additional short contacts present in the crystal, indicative of weak C-H⋯S, C-H⋯O and C-H⋯N inter-actions.

Highlights

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)3(H2O)]2.5H2O, comprises one CoII cation, three isonicotinamide ligands, two thiocyanate anions, one aqua ligand and two water solvent molecules in general positions, as well as one water solvent molecule that is located on a twofold rotation axis
N-bonded thiocyanate anions, one water molecule and three isonicotinamide ligands, each coordinating via the pyridine N atom
The discrete complexes are linked by intermolecular O—H O, N—H O and N—H S hydrogen bonding into a three-dimensional network that contains cavities in which the solvent water molecules are located

Summary

Chemical context

The synthesis of new coordination polymers with cooperative magnetic properties is still a major field in coordination chemistry In this context, compounds that show a slow relaxation of the magnetization, such as, for example, single chain magnets, are of special interest because of their potential for future applications (Dhers et al, 2015; Caneschi et al, 2001; Liu et al, 2010). In the course of our investigations, we attempted to prepare Co-containing thiocyanate coordination compounds with isonicotinamide as ligand and obtained crystals of the title compound,. This phase could not be prepared as a pure phase. A single crystal structure analysis was performed and the results are reported

Structural commentary

Database survey

Supramolecular features

H O hydrogen bonding between water molecules and amide

Synthesis and crystallization

Refinement