μ-(2,6-Bis{[3-(dimethylamino)propyl]iminomethyl}-4-methylphenolato)-μ-hydroxido-bis[(thiocyanato-κN)copper(II)]

In the title compound, [Cu2(C19H31N4O)(OH)(NCS)2], the molecular structure of the dinuclear complex reveals two pentacoordinated CuII ions, which are bridged by the phenolate O atom of the ligand and by an exogenous hydroxide ion. The bridging atoms occupy equatorial positions in the coordination sphere of the metal atoms and complete the equatorial coordination planes with two ligand N atoms, the apical positions being occupied by thiocyanate N atoms. The crystal structure also features π–π stacking interactions involving the benzene rings with a centroid–centroid distance of 3.764 (4)Å. The crystal studied was a non-merohedral twin, with a refined BASF value of 0.203 (2)

In the title compound, [Cu 2 (C 19 H 31 N 4 O)(OH)(NCS) 2 ], the molecular structure of the dinuclear complex reveals two pentacoordinated Cu II ions, which are bridged by the phenolate O atom of the ligand and by an exogenous hydroxide ion. The bridging atoms occupy equatorial positions in the coordination sphere of the metal atoms and complete the equatorial coordination planes with two ligand N atoms, the apical positions being occupied by thiocyanate N atoms. The crystal structure also featuresstacking interactions involving the benzene rings with a centroid-centroid distance of 3.764 (4)Å . The crystal studied was a non-merohedral twin, with a refined BASF value of 0.203 (2)

Experimental
Crystal data [Cu 2 (C 19 (Adams, et al., 2000). They are shown to act as possible catalysts favoring a wide variety of organic transformations in both homogeneous and heterogeneous media (Saha, et al., 2004). They also serve as antifungal and antibacterial agents (Sreedaran, et al., 2008;Al-Obaidi, et al. 2011), as DNA binding and cleaving agents (Hurley, 2002), as molecular magnetic materials and as fluorescent probes (Anupama, et al., 2012). Moreover, the presence of the -C=N-groups, electronegative nitrogen, sulfur and oxygen atoms in the complex, may impart corrosion inhibition properties to the synthesized complex (Aytaç, 2010). In the title compound, C 21 H 32 Cu 2 N 6 O 2 S 2 , the molecular structure of the dinuclear cation in complex reveals two pentacoordinated cupric ions, which are bridged by the phenolate oxygen O atoms of the ligand and by an exogenous hydroxo ion. Bridging atoms occupy equatorial positions in the coordination sphere of the metals and completes its equatorial coordination plane with two N atoms of the ligand.The apical position is occupied by thiocyanate N atoms. The molecular structure is stabilized by weak O-H···N hydrogen bond interactions. The crystal structure is stablized by π-π stacking interactions involving the benzene rings [Cg1-Cg1 i =3.764 (4)Å] ( symmetry code (i) : -x,-y,-z).The crystal studied was a non-merohedral twin with a refined BASF value of 0.2034 (20)

Experimental
A solution of 2,6-Diformyl-4-methylphenol (0.164 g, 1 mmol) in methanol was slowly added to a solution of 3-(Dimethylamino)propylamine (0.25 ml, 2.0 mmol) in 5 ml of methanol and stirred. The resulting mixture was refluxed for 10 min. To the yellow ligand solution thus obtained was added copper (II) nitrate trihydrate (0.485 g, 2 mmol) and the mixture was refluxed for another 30 min. The addition of sodium thiocyanate (0.162 g, 2 mmol) resulted in the precipitation of light green microcrystals. Single crystals suitable for X-ray diffraction were obtained by recrystallization from acetonitrile.

Refinement
All hydrogen atoms were fixed geometrically and allowed to ride on the parent carbon atoms with aromatic C-H = 0.93 Å, methylene C-H = 0.97 Å and methyl C-H = 0.96 Å. The displacement parameters were set for phenyl H atoms at U iso (H) = 1.2U eq (C) and for methylene and methyl H atoms at U iso (H) =1.5U eq (C). There was two fold twinning in the crystal. The input data was converted from HKLF 4 to HKLF 5 format for SHELXL97 program·MERG 0 was added in the ins file and refined.

Figure 1
ORTEP of the molecule with atoms represented as 30% probability ellipsoids.

κN)copper(II)]
Crystal data 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.