Dichlorido(dimethylformamide-κO)[1,4,7-tris(2-cyanoethyl)-1,4,7-triazacyclononane-κ3 N 1,N 4,N 7]cobalt(II)

The title compound, [CoCl2(C15H24N6)(C3H7NO)], crystallizes as a monomeric complex. The coordination environment around the CoII center could be described as a distorted octahedron consisting of three N donors from the facially coordinating triaza macrocyclic ligand, one O donor from dimethylformamide and two Cl− ions. Neutral complex molecules are associated via intermolecular C—H⋯Cl hydrogen bonds to form two-dimensional layers. C—H⋯O hydrogen bonds are also present.

The title compound, [CoCl 2 (C 15 H 24 N 6 )(C 3 H 7 NO)], crystallizes as a monomeric complex. The coordination environment around the Co II center could be described as a distorted octahedron consisting of three N donors from the facially coordinating triaza macrocyclic ligand, one O donor from dimethylformamide and two Cl À ions. Neutral complex molecules are associated via intermolecular C-HÁ Á ÁCl hydrogen bonds to form two-dimensional layers. C-HÁ Á ÁO hydrogen bonds are also present.
The molecular structure of (I) (Fig. 1) shows the Co II ion is six-coordinated with three tertiary N donors from the nitrilefunctionalized [9]aneN 3 , one O donor from dimethylformamide ligand and two Clions completing an octahedral geometry. All bond distances and angles around the octahedral Co II ion (Table 1) are generally within the normal ranges (Scarpellini et al., 2005). Three pendant 2-cyanoethyl arms attached to the triazamacrocycle adopt different conformations relative to the macrocycle framework and none of them participates in the coordination to the Co II ion.
The crystal packing of (I) is dominated by intermolecular C-H···Cl hydrogen bonds (Table 2), which link the complex molecules to form two-dimensional hydrogen-bonded layers parallel to (010) plane (Fig. 2).

S3. Refinement
All H atoms were placed in calculated positions and treated in the subsequent refinement as riding atoms, with C-H distances in the range 0.96 -0.97 Å and U iso (H) = 1.2 U eq (C) or 1.5 U eq (methyl C).

Figure 1
The molecular structure of the title compound, showing displacement ellipsoids at the 30% probability level (arbitrary sphere for H atoms).

Figure 2
Partial packing diagram of the title compound, showing the two-dimensional network formed through intermolecular C-H···Cl hydrogen bonds (dashed lines). For clarity, H atoms not involved in hydrogen bonding have been omitted.  Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.