A supramolecular 3D structure constructed from a new metal chelate self-assembled from Sn(NCS)2 and phenyl(pyridin-2-yl)methylenepicolinohydrazide

Synthesis and detailed structural characterization of a new coordination compound [Sn(HL)(2)(NCS)(2)]0.5MeOH (10.5MeOH), synthesised from a mixture of SnSO4 and KNCS with a bulky organic lig and phenyl(pyridin-2-yl)methylenepicolinohydrazide (HL) in MeOH, is reported. The metal is N6O2 octacoordinated by two tridentate ligands HL through the pyridyl-imine units and the carbonyl oxygen atoms, and its coordination sphere is completed by two N-bound isothiocyanate anions to form the mononuclear heteroleptic complex. The crystal packing of 10.5MeOH is strongly dictated by aromatic pyridine and benzene substituents in the structure of coordinated ligands HL . The pyridine rings are involved in intermolecular pi(Py)pi(Py) stacking interactions, yielding a 2D supramolecular layer. These 2D layers are further interlinked in the orthogonal direction through intermolecular pi(Ph)pi(Ph) stacking interactions, yielding a 3D supramolecular structure. The structure of 10.5MeOH is further stabilized by weak non-covalent interactions of the type C-H<bold>S and C</bold>-H pi(Py). Latter interactions have been studied us ing density functional theory (DFT) and molecular electrostatic potential (MEP) surface calculations and characterized using the quantum theory of atoms-in-molecules (QTAIM). (c) 2020 Elsevier B.V. All rights reserved.