catena-Poly[[trans-bis(1,3-benzothiazole-κN)manganese(II)]-di-μ-chlorido]

In the title coordination polymer, [MnCl2(C7H5NS)2]n, the MnII ion is located on the intersection of a twofold rotation axis and a mirror plane and adopts an octahedral coordination geometry defined by two mutually trans N atoms from benzothiazole ligands which occupy the axial positions, and four Cl atoms which form the equatorial sites. The MnII ions are connected by two bridging Cl atoms, forming chains parallel to the c axis. The crystal packing can be descibed as alternating layers parallel to (001) featuring π–π stacking interactions with a centroid–centroid distance of 3.6029 (15) Å.

In the title coordination polymer, [MnCl 2 (C 7 H 5 NS) 2 ] n , the Mn II ion is located on the intersection of a twofold rotation axis and a mirror plane and adopts an octahedral coordination geometry defined by two mutually trans N atoms from benzothiazole ligands which occupy the axial positions, and four Cl atoms which form the equatorial sites. The Mn II ions are connected by two bridging Cl atoms, forming chains parallel to the c axis. The crystal packing can be descibed as alternating layers parallel to (001) featuringstacking interactions with a centroid-centroid distance of 3.6029 (15) Å .

Comment
In recent years, benzothiazole and its derivatives have attracted more attention because they exhibit interesting optical and biological activities (Petkova et al., 2000;Karisson et al., 2003;Khan et al. 2011). Related structural studies are partly focused on the fact that the benzothiazole ring contains N, S and O as potential donor atoms, which exhibit good coordination capacity, and so are propitious to build novel complexes (Roh et al. 2007, Popović et al. 2003, Maniukiewicz 2004). As part of our ongoing studies of benzothiazole-based coordination networks (Bouchareb et al. 2013), we report herein the structure of a coordination polymer of manganese and a benzothiazole ligand (I). The molecular geometry and the atom-numbering scheme are shown in Fig 1. In the title compound, the Mn II cation is located on the intersection of a twofold rotation axis and a mirror plane. The coordination sphere is defined by two mutually trans N atoms from two neutral monodentate benzothiazole ligands occupying the axial positions, and four Cl atoms lying in the equatorial plane. All Mn-Cl bond lengths are identical Cl atoms, resulting in a chain of octahedra parallel to the c axis (Fig. 2). The crystal packing can be descibed as alterning layers parallel to (001) (Fig. 3). The crystal structure features two π-π stacking interactions: Cg1-Cg1 = 3.6029 (15) Å and Cg1-Cg2 = 4.048 (2) Å, Where, Cg1 is the centroid of the imidazole ring (N1/C7/S1/C6/C1) and Cg2 is the centroid of the fused benzene ring (C1/C2/C3/C4/C5/C6). No hydrogen bonds are observed in the structure.
The mixture was then refluxed with stirring for 3 h and the resulting solution was left to stand at room temperature. After several days, single crystals suitable for X-ray diffraction were obtained.

Refinement
All non-H atoms were refined with anisotropic displacement parameters. Approximate positions for all H atoms were first obtained from the difference electron density map. However, the H atoms were placed in idealized positions and refined in a riding-model approximation. The applied constraints were as follow: C-H = 0.93 Å and U iso = 1.2U eq (C).   The coordination around the Mn II ion in a chain of octahedra parallel to the c axis

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq C1 0.8908 (