Serendipitous Synthesis of an Octahedral Ni(II) Complex: Single Crystal Structure, Hirshfeld Surface and Voids Analysis

The title compound, C50H42N4NiO6P2·2(ClO4) was synthesized serendipitously by the reaction of Ni(ClO4)2.6H2O with newly synthesized Schiff base ligand and PPh3 in MeOH and its molecular and crystal structures were determined by single crystal X-ray analysis. It belongs to triclinic system P -1 space group with a = 10.7936 (4) Å, b = 12.2926 (4) Å, c = 19.6272 (6) Å, α = 92.574 (3)°, β = 95.527 (3)°, γ = 102.898 (4)°, Z = 2 and V = 2520.73 (15) Å3. In the crystal structure, the intra- and intermolecular N–H···O hydrogen bonds link the uncoordinated perchlorate anions to the mother molecule. A weak C–H··· π interaction is also obsrved. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H ... H (43.9%), H ... O/O … H (30.9%) and H ... C/C ... H (18.5%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Analysis of crystal voids showed that there is not any large cavity in the crystal packing.