Pentaaqua(dimethylformamide)cobalt(II) sulfate dimethylformamide monosolvate

The title compound, [Co(C3H7NO)(H2O)5]SO4·C3H7NO, contains five aqua ligands, a CoII atom, a sulfate ion and both a coordinating and a non-coordinating dimethylformamide (DMF) molecule. The DMF solvent molecule lies between the complex units, which are located along the b axis. The sulfate ion is for charge balance. The CoII atom has distorted octahedral coordination geometry, being ligated by five aqua ligands and the O atom of the DMF ligand. O—H⋯O hydrogen bonds between the aqua ligands and the sulfate anion and non-coordinating DMF molecule lead to the formation of a three-dimensional network. Since all constituents lie on a mirror plane, the H atoms of all methyl groups and of one of the aqua ligands are equally disordered over two positions.

The title compound, [Co(C 3 H 7 NO)(H 2 O) 5 ]SO 4 ÁC 3 H 7 NO, contains five aqua ligands, a Co II atom, a sulfate ion and both a coordinating and a non-coordinating dimethylformamide (DMF) molecule. The DMF solvent molecule lies between the complex units, which are located along the b axis. The sulfate ion is for charge balance. The Co II atom has distorted octahedral coordination geometry, being ligated by five aqua ligands and the O atom of the DMF ligand. O-HÁ Á ÁO hydrogen bonds between the aqua ligands and the sulfate anion and non-coordinating DMF molecule lead to the formation of a three-dimensional network. Since all constituents lie on a mirror plane, the H atoms of all methyl groups and of one of the aqua ligands are equally disordered over two positions.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BQ2385). into the human organism by inhalitaion or dermal contamination and is suspected of being a carcinogen, is an important compound used as a solvent in a variety of industrial processes including the preparation of synthetic fibers, leathers, films, and surface coatings, preparation of colloids (Kolthoff et al., 1970;Pastoriza-Santos & Liz-Marzan, 1999;Kimmerle & Eben, 1975;Gescher, 1993;Zhou et al., 1996). Also DMF shows similar solvent properties to those of water and methanol and shows promise as a nonaqueous medium for ionic reactions (Matwiyoff, 1966). Due to the model properties for peptides, the amide complexes is of continuing interest. Crystallographic studies have shown that in complexes, the amides are bonded to the metal atom by using their carbonyl oxygen (Rao et al., 1984;Angus et al., 1993;Khum & Maclntyre, 1965).
The asymmetric unit of the titled compound contains two different DMF molecules. One of them is acted as ligand and bonds to the Co(II) ions via its oxygen atom and the other one is involved as solvate molecules in the crystal structure.
The structure also has sulfate ion to charge balance.
The Co(II) atom has distorted octahedral geometry, being ligated by five aqua ligands and a DMF ligand (Table 1). The coordination bond lengths were found 2.046 (7) Å for Co-O DMF and in the rage of 2.062-2.110 Å for Co-O aqua . The O -H···O intermolecular hydrogen bonds formed three dimensional molecular network, in solid state. The sulphate ions plays major role to form the three-dimensional structure via formation of the hydrogen bonds. The DMF solvate units were capsulated between the complex units which locate along the b-axis, by the hydrogen bond interactions (Table 2).

Experimental
The CoSO 4 .6H 2 O and 5-hydantoin acetic acid was mixed in 50 ml DMF solvent. The pH of the solution was adjusted to 6.7 by 1% NaHCO 3 solution. The mixture was heated to 50°C and stirred for 1 h and then slowly cooled to room temperature. The solution was kept for several weeks, so suitable crystals for X-ray analyses was obtained.

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 > 2σ(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.

Computing details
Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).   Special details Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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.