(Benzylamine)chloridobis(ethane-1,2-diamine)cobalt(III) dichloride hemihydrate

In the title compound, [CoCl(C2H8N2)2(C7H9N)]Cl2·0.5H2O, there are two crystallographically independent cations and anions and one water molecule in the asymmetric unit. Both CoIII ions are bonded to two chelating ethylenediamine ligands, one benzylamine molecule and one chloride ion. The crystal packing is through N—H⋯O, N—H⋯Cl and O—H⋯Cl interactions.

In the title compound, [CoCl(C 2 H 8 N 2 ) 2 (C 7 H 9 N)]Cl 2 Á0.5H 2 O, there are two crystallographically independent cations and anions and one water molecule in the asymmetric unit. Both Co III ions are bonded to two chelating ethylenediamine ligands, one benzylamine molecule and one chloride ion. The crystal packing is through N-HÁ Á ÁO, N-HÁ Á ÁCl and O-HÁ Á ÁCl interactions.

S1. Comment
Metal complexes find importance in the fields of biological catalysis and functions, such as in metabolism (Gray, 2003;Wohrle & Pomogailo, 2003). Cobalt complexes were also found to show biomedical applications and one such example is cancer therapy (Osinsky, 2004;Roth et al., 2002). Against this background and to ascertain the molecular conformation, the structure determination of the title compound has been carried out.
There are two crystallographically independent molecules in the asymmetric unit. The Co III ion and the four N atoms almost lie in the same plane, whereas the other N and Cl atoms are approximately perpendicular to this plane. The Co-N and Co-Cl bond lengths are comparable with the related complexes (Lee et al., 2007;Ramesh et al., 2008). In the molecule A, the two five membered rings adopt twist conformation with the puckering parameters (Cremer & Pople, 1975) and the asymmetry parameters (Nardelli, 1983) [for the ring Co1/N1/C2/C3/N4 are: q 2 = 0.416 (

S2. Experimental
Cis-[Co III (en) 2 (BzNH 2 )Cl]Cl 2 .1/2 H 2 O was synthesized (Bailer and Clapp, 1945), by substituting chloride ligand with benzyl amine (Bz) in trans-[Co(en) 2 Cl 2 ]Cl (Bailer and Rollinson, 1946). Two grams of the cobalt (III) complex was suspended in 1 ml of water in a mortar. To this a definite amount of AnalaR benzylamine was added in drops with constant grinding to obtain a paste. A rosy red color was observed and the grinding was continued for another 1 hr to obtain a homogeneous solid mass. The paste was then allowed to stand overnight in a desicator. The Bz substituted complex was recrystallized twice using acidified water, dried and preserved in a desicator. Single crystal was grown by adding the metal complex in triply distilled water acidified with HCl and kept standing at 0°C for 2-3 weeks.

S3. Refinement
Nitrogen and Oxygen H atoms were refined and other H atoms were positioned geometrically (C-H=0.93-0.97 Å) and allowed to ride on their parent atoms, with 1.2U eq (C). The crystal packing of the molecules viewed down the b-axis. H atoms not involved in hydrogen bonding have been omitted for clarity.

Special details
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. 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.