Diaquabis(4-bromobenzoato-κO)bis(N,N-diethylnicotinamide-κN 1)manganese(II)

In the crystal structure of the title MnII complex, [Mn(C7H4BrO2)2(C10H14N2O)2(H2O)2], the MnII cation is located on an inversion center and coordinated by two diethylnicotinamide (DENA) ligands, two 4-bromobenzoate (PBB) anions and two water molecules in a distorted octahedral geometry. The dihedral angle between the carboxylate group and the adjacent benzene ring is 3.25 (14)°. In the molecule, the pyridine ring and the benzene ring are oriented at a dihedral angle of 77.24 (5)°. In the crystal, intermolecular C—H⋯O hydrogen bonds link the molecules into a two-dimensional network. Weak intermolecular C—H⋯O hydrogen bonds and π–π interactions between the pyridine rings of neighbouring molecules [centroid–centroid distance = 3.537 (1) Å] further consolidate the crystal packing.

In the crystal structure of the title Mn II complex, [Mn(C 7 H 4 BrO 2 ) 2 (C 10 H 14 N 2 O) 2 (H 2 O) 2 ], the Mn II cation is located on an inversion center and coordinated by two diethylnicotinamide (DENA) ligands, two 4-bromobenzoate (PBB) anions and two water molecules in a distorted octahedral geometry. The dihedral angle between the carboxylate group and the adjacent benzene ring is 3.25 (14) . In the molecule, the pyridine ring and the benzene ring are oriented at a dihedral angle of 77.24 (5) . In the crystal, intermolecular C-HÁ Á ÁO hydrogen bonds link the molecules into a two-dimensional network. Weak intermolecular C-HÁ Á ÁO hydrogen bonds andinteractions between the pyridine rings of neighbouring molecules [centroid-centroid distance = 3.537 (1) Å ] further consolidate the crystal packing.
The asymmetric unit of the title mononuclear Mn II complex, (Fig. 1) In the title complex, the four symmetry related O atoms (O1, O1', O4 and O4') in the equatorial plane around the Mn II ion form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by the two N atoms of the DENA ligands (N1 and N1') in the axial positions. The intramolecular O-H···O hydrogen bonds (Table   1 was filtered and set aside to crystallize at ambient temperature for two weeks, giving colorless single crystals.

Refinement
Atoms H41 and H42 (for water molecules) were located in a difference Fourier map and were freely refined. The C-bound H-atoms were positioned geometrically with C-H = 0.93, 0.97 and 0.96 Å, for aromatic, methylene and methyl H-atoms, respectively, and constrained to ride on their parent atoms, with U iso (H) = k × U eq (C), where k = 1.5 for methyl H-atoms and k = 1.2 for all other H-atoms.  Diaquabis(4-bromobenzoato-κO)bis(N,N-diethylnicotinamide-κN 1 )manganese(II) Crystal data [Mn(C 7

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq