Abstract
The crystal structure of the title solvated coordination compound, [Co(NCS)2(C6H12N4)2(H2O)2]·2C6H12N4·2C2H3N, consists of discrete complexes in which the Co2+ cations (site symmetry ) are sixfold coordinated by two N-bonded thio-cyanate anions, two water mol-ecules and two hexa-methyl-ene-tetra-mine (HMT) mol-ecules to generate distorted trans-CoN4O2 octa-hedra. The discrete complexes are each connected by two HMT solvate mol-ecules into chains via strong O-H⋯N hydrogen bonds. These chains are further linked by additional O-H⋯N and C-H⋯N and C-H⋯S hydrogen bonds into a three-dimensional network. Within this network, channels are formed that propagate along the c-axis direction and in which additional aceto-nitrile solvent mol-ecules are embedded, which are hydrogen bonded to the network. The CN stretching vibration of the thio-cyanate ion occurs at 2062 cm-1, which is in agreement with the presence of N-bonded anionic ligands. XRPD investigations prove the formation of the title compound as the major phase accompanied by a small amount of a second unknown phase.
Highlights
The crystal structure of the title solvated coordination compound, [Co(NCS)2(C6H12N4)2(H2O)2]Á2C6H12N4Á2C2H3N, consists of discrete complexes in which the Co2+ cations are sixfold coordinated by two N-bonded thiocyanate anions, two water molecules and two hexamethylenetetramine (HMT) molecules to generate distorted trans-CoN4O2 octahedra
We have been interested in the synthesis of coordination compounds based on cobalt thiocyanate and additional co-ligands that in most cases consist of N-donor ligands
In the crystal structure of the title compound, [Co(NCS)2(H2O)2(C6H12N4)2]Á(C6H12N4)2(C2H3N)2, the cobalt cations are each octahedrally coordinated by two N-bonded thiocyanate anions, two urotropine molecules and two water molecules to form discrete complexes that are located on centers of inversion (Fig. 1)
Summary
We have been interested in the synthesis of coordination compounds based on cobalt thiocyanate and additional co-ligands that in most cases consist of N-donor ligands. We have tried to link the Co(NCS) chains or layers by bridging co-ligands In this context, we became interested in urotropine, C6H12N4 ( called hexamethylenetetramine or 1,3,5,7tetraazaadamantane), as a co-ligand. Discrete complexes are formed in which the cobalt cations are octahedrally coordinated by two thiocyanate anions and some water, methanol or urotropine ligands (see Database survey). Investigations revealed the CN stretching vibration to be 2062 cmÀ1 This indicates the presence of only N-bonded thiocyanate anions (see Fig. S1 in the supporting information). To identify this compound, a single-crystal structure analysis was performed, which proves that a discrete complex has formed. In the course of this project, we reacted Co(NCS) with urotropine in acetonitrile, resulting in the formation of a lightyellow-colored crystalline phase, for which IR spectroscopic
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