Bis(benzoylacetonato)bis(1,3-di-4-pyridylpropane)manganese(II)

In the title compound, [Mn(C10H9O2)2(C13H14N2)2], the MnII ion lies on a crystallographic inversion center and has a slightly distorted octahedral coordination environment. Weak π–π stacking interactions, with centroid–centroid distances of 3.862 (2) and 3.887 (5) Å, and significant C—H⋯π interactions help to stabilize the crystal structure. The atoms of the unique terminal 4-pyridinepropane group are disordered over two sites, the ratio of refined occpancies being 0.712 (7):0.288 (7).

In the title compound, [Mn(C 10 H 9 O 2 ) 2 (C 13 H 14 N 2 ) 2 ], the Mn II ion lies on a crystallographic inversion center and has a slightly distorted octahedral coordination environment. Weak stacking interactions, with centroid-centroid distances of 3.862 (2) and 3.887 (5) Å , and significant C-HÁ Á Á interactions help to stabilize the crystal structure. The atoms of the unique terminal 4-pyridinepropane group are disordered over two sites, the ratio of refined occpancies being 0.712 (7):0.288 (7).

S1. Comment
Great attention has been given to the β-diketone group, as it can chelate divalent 3d-electron metal elements with a heterocyclic base as an electron donor and a number of complexes have been reported in the literature (Yoshida et al., 1999). Many factors, such as guests with different shapes and sizes, the shape of counterions, metal ions and nonconcovalent inter-or intramolecular forces (e.g. hydrogen bonding, π···π stacking and C-H···π interactions) play important roles in determining their structures and applications (Ghosh et al., 2004). 1-Benzoylacetone (Hbzac) is an excellent choice of ligand, not only due to its chelating coordinating effect to the metal center, but also to its ability to act as an anionic ligand to balance the charge and form a neutral framework (Han & Zhou, 2008;Bučar et al., 2003;Meštrović et al., 2004). Another organic ligand, 1,3-bis(4-pyridyl)propane) (bpp), is a long and flexible multi-functional linker, which can adopt different conformations with respect to the relative orientations of the CH 2 groups (Han et al., 2007;Carlucci et al., 2002). Recently, we synthesized a neutral monomer, [Mn(bzac) 2 (bpp) 2 ] through the ambient evaporation of a mixed solution, of which weak π···π stacking and significant C-H···πinteractions are observed in the crystal structure.
There title compound, [Mn(bzac) 2 (bpp) 2 ] (1), is centrosymmetric with the Mn II ion adopting a slightly distorted octahedral coordination geometry. As shown in Fig. 1, the asymmetric unit consists of one-half of the molecule. The Mn II ion is coordinated by four O atoms from two symmetry realted bzac anionic ligands in the equatorial plane and two N atoms from two symmetry realted bpp ligands in the axial sites. The chelate ring (Mn/O1/C1/C2/C3/O2) is essentially planar and forms a dihedral angle of 84.96 (8)° with the N1/C11-C15 ring and an angle of 12.49 (9)° with the C4-C9 ring.

S2. Experimental
A mixture of 1-benzoylacetone (0.0358 g, 0.2 mmol) and 1,3-bis(4-pyridyl)propane (0.0830 g, 0.4 mmol) in mixed solution of CH 3 CN (10ml) and H 2 O (10ml) was stirred for 30 min. Then MnCl 2 .4H 2 O (0.1547g, 0.8 mmol) was added to the solution and stirred for 1 h. The mixed solution was allowed to stand at room temperature for 15 days. A quantity of yellow block-shaped crystals were obtained and collected by filtration with 20% yield based on MnCl 2 .4H 2 O.

S3. Refinement
All H atoms on C atoms were positioned geometrically and allowed to ride on their respective parent atoms, with C-H = 0.93 Å and U iso (H) = 1.2U eq (C) for phenyl and pyridyl H atoms, C-H = 0.96 Å and U iso (H) =1.5U eq (C) for methyl, C-H supporting information sup-2 Acta Cryst. (2009). E65, m423-m424 = 0.97 Å and U iso (H) = 1.2U eq (C) for methylene. The atoms of the unique terminal 4-pyridinepropane group are disordered over two sites with a ratio of refined occpancies being 0.712 (7):0.288 (7). The atoms of the minor component of disorder were reined with isotropic displacement parameters.

Crystal data
[Mn(C 10 H 9 O 2 ) 2 (C 13 H 14 N 2 ) 2 ] M r = 773.81 Triclinic, P1 Hall symbol: -P 1 a = 9.771 (2) Å b = 10.269 (2)  where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max < 0.001 Δρ max = 0.44 e Å −3 Δρ min = −0.85 e Å −3 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 Occ. (