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

The title compound, [Mn(C7H4ClO2)2(C10H14N2O)2(H2O)2], is a monomeric complex with the MnII atom lying on an inversion center. It contains two 4-chlorobenzoate and two diethylnicotinamide ligands and two water molecules, all of which are monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted square-planar arrangement, while the distorted octahedral geometry is completed by two N atoms in the axial positions. In the crystal structure, O—H⋯O hydrogen bonds link the molecules into an infinite chain.

The title compound, [Mn(C 7 H 4 ClO 2 ) 2 (C 10 H 14 N 2 O) 2 (H 2 O) 2 ], is a monomeric complex with the Mn II atom lying on an inversion center. It contains two 4-chlorobenzoate and two diethylnicotinamide ligands and two water molecules, all of which are monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted squareplanar arrangement, while the distorted octahedral geometry is completed by two N atoms in the axial positions. In the crystal structure, O-HÁ Á ÁO hydrogen bonds link the molecules into an infinite chain.
Diaquabis(4-chlorobenzoato-κO)bis(N,N-diethylnicotinamide-κN 1 )manganese(II) Tuncer Hökelek, Nagihan Çaylak and Hacali Necefoğlu S1. Comment Transition metal complexes with biochemical molecules show interesting physical and/or chemical properties, through which they may find applications in biological systems (Antolini et al., 1982). The structural functions and coordination relationships of the arylcarboxylate ions in manganese(II) complexes of benzoic acid derivatives may be changed, depending on the nature and position of the substituted groups on the benzene ring, the nature of the additional ligand molecule or solvent, and the medium of the synthesis (Adiwidjaja et al., 1978;Amiraslanov et al., 1979;Antsyshkina et al., 1980;Nadzhafov et al., 1981;Shnulin et al., 1981). The dihedral angle between the planar carboxylate group and the benzene ring A (C2 to C7) is 3.0 (4)°, while that between rings A and B (N1/C8 to C12) is 81.0 (4)°.
As can be seen from the packing diagram (Fig. 2), the Mn atoms are located at the corners of the unit cell and the molecules of (I) are linked into infinite chains along the a-axis by intermolecular O-H···O hydrogen bonds (

S2. Experimental
The title compound was prepared by the reaction of Mn(NO 3 ) 2 (1.79 g, 10 mmol) in H 2 O (25 ml) and DENA (3.56 g, 20 mmol) in H 2 O (25 ml) with sodium p-chlorobenzoate (3.57 g, 20 mmol) in H 2 O (100 ml). The mixture was filtered and set aside to crystallize at ambient temperature for several days, giving colorless single crystals.

S3. Refinement
H atoms of the water molecule were located in a difference Fourier map and refined isotropically. The remaining H atoms were positioned geometrically and refined as riding atoms, with C-H = 0.93 (aromatic), 0.97 (methylene) and 0.96 Å (methyl) and with U iso (H) = xU eq (C), where x = 1.0 for H atoms of C15 methyl, 1.5 for H atoms of C17 methyl, and 1.2 for other H atoms. The restrains on the C14-C15 bond length and O-H bond lengths and H-O-H bond angle of water molecule were applied. The highest residual electron density was found 0.92 Å from H15B and the deepest hole 0.14 Å from C15.