Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato]manganese(II) trihydrate

In the title complex, [Mn(C11H10N3O2)2]·3H2O, the MnII atom is coordinated by four N atoms and two O atoms in a distorted octahedral geometry. The molecules are linked together via hydrogen bonds involving the water molecules. One of these is disordered equally over two positions.

In the title complex, [Mn(C 11 H 10 N 3 O 2 ) 2 ]Á3H 2 O, the Mn II atom is coordinated by four N atoms and two O atoms in a distorted octahedral geometry. The molecules are linked together via hydrogen bonds involving the water molecules. One of these is disordered equally over two positions.

Experimental
Crystal data [Mn(C 11
In the crystal structure, the oxygen atoms contribute to the formation of intermolecular hydrogen bonds involving the solvate water molecules; three water molecules and two DDP O atoms via intermolecular H-O···H hydrogen bonds. A great number of hydrogen contacts link the complex into a three-dimensional network. (Fig. 2; for symmetry codes see Table 1).

S3. Refinement
H atoms on C atoms were positoned geometrically and refined using a riding model with C-H = 0.96Å and U iso (H) = 1.2U eq (C). The water H atoms were located in difference Fourier maps and the O-H distances were constrained 0.85 Å,  Crystal packing of (I) showing the hydrogen bonded interactions as dashed lines.

Data collection
Bruker SMART CCD area-detector diffractometer Radiation source: fine-focus sealed tube Graphite monochromator phi and ω scans Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T min = 0.747, T max = 0.770 6455 measured reflections 4308 independent reflections 3050 reflections with I > 2σ(I) 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 Occ.