(Benzyl isocyanide-κC 1)chlorido(2-chloro-3-dimethylamino-1-phenylprop-1-en-1-yl-κ2 C 1,N)palladium(II)

In the title compound, [Pd(C11H13ClN)Cl(C8H7N)], which crystallized in the chiral space group P212121, the PdII atom is coordinated by two C atoms, a Csp 2 atom of the 2-chloro-3-dimethylamino-1-phenylprop-1-en-1-yl ligand and a Csp atom from the benzyl isocyanide ligand, as well as an N atom of the ligand and a Cl atom, in a square-planar geometry. In the complex, there is a short C—H⋯Cl hydrogen bond and a C—H⋯π interaction. In the crystal, molecules are linked via C—H⋯Cl hydrogen bonds, forming chains along the a-axis direction.

In the title compound, [Pd(C 11 H 13 ClN)Cl(C 8 H 7 N)], which crystallized in the chiral space group P2 1 2 1 2 1 , the Pd II atom is coordinated by two C atoms, a Csp 2 atom of the 2-chloro-3dimethylamino-1-phenylprop-1-en-1-yl ligand and a Csp atom from the benzyl isocyanide ligand, as well as an N atom of the ligand and a Cl atom, in a square-planar geometry. In the complex, there is a short C-HÁ Á ÁCl hydrogen bond and a C-HÁ Á Á interaction. In the crystal, molecules are linked via C-HÁ Á ÁCl hydrogen bonds, forming chains along the a-axis direction.

D-HÁ
In the crystal, molecules are linked via C-H···Cl hydrogen bonds ( Fig. 2 and Table 1) forming chains along the a axis.

Experimental
The title compound is the product of a cleavage reaction. It was obtained from the reaction between the dimer [Pd (DMBA)(µX)] 2 [where X = Cl, N 3 , NCO, and DMBA = 7,12-dimethylbenz(a)anthracene] and thiourea, in a 1:2 stoichiometric ratio in chloroform. The solution was stirred during 1 h and then the mixture was left for the solvent to slowly evaporate at room temperature. Large yellow needle-shaped crystals, suitable for X-ray diffraction analysis, were obtained.

Refinement
The C-bound H-atoms were included in calculated positions and treated as riding atoms: C-H = 0.93, 0.96 and 0.97 Å, for CH, CH 3 and CH 2 H atoms, respectively, with U iso (H) = k × U eq (parent C-atom), were k = 1.5 for CH 3 H atoms, and = 1.2 for other H atoms.   The view along the b axis of the crystal packing of the title compound. The C-H···Cl interactions are shown as dashed cyan lines and the H atoms not involved in these interactions have been omitted for clarity.

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.