In this work we have synthesized and characterized a new trinuclear heteroleptic discrete zinс(II) complex [Zn3(HL)2(NCS)4], fabricated from a mixture of Zn(NO3)2 and NaNCS with a symmetric and bulky carbohydrazone derived from carbohydrazide and benzoyl pyridine (H2L). The global structure and shape of complex are dictated by two monodeprotonated ligands HL– each coordinating the same Zn(II) ion through one of the pendant arms in an orthogonal fashion, yielding a distorted octahedral N4O2 coordination environment. The second coordination pocket of both ligands each traps Zn(NCS)2 species, yielding an N4O coordination environment. The hexa- and pentacoordinated metals are separated by about 4 Å and positioned almost at a right angle (~87°) addressed by the orientation of organic ligands. The structure of [Zn3(HL)2(NCS)4] is mimicking grid-like structures and can be considered as a possible intermediate towards a [2 × 2] metallic grid. The thiocyanate anions block two of three metal sites that could potentially serve as coordination nodes to fulfil the grid formation. A pair of molecules, arranged about an inversion center, are linked through a pair of (N)C–S···π(Py) noncovalent interactions, which have been rationalized using density functional theory (DFT) calculations, and characterized using the noncovalent interaction plot (NCIplot) index and molecular electrostatic potential (MEP) surface computational tools.
