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• Three novel Zn(II) complexes of 2-salicylichydrazono-1,3-dithiolane have been prepared by host-guest complexation method. • The complexes (1) and (2) possess centrosymmetric form in which Zn(II) metal centre had octahedral coordination environment. • The non-centrosymmetric complex 3 is a coordination polymer with a square pyramidal geometry around the metal center. • The structure conformation and coordination polyhedra of the complexes are influenced by the host-guest complexation. • Nature of non-covalent interactions were analysed by Hirshfeld surface, QTAIM and NCI-index analysis. Crystalline molecular complexes of 2-salicylichydrazono-1,3-dithiolane-based Zn(II) coordination complexes analogues [Zn(H 2 L) 2 (Cl) 2 ].(MeOH); (complex 1), [Zn(H 2 L) 2 (H 2 O) 2 ].(ClO 4); (complex 2) and [Zn(HL) 2 ]n (complex 3) have been synthesized and characterized by spectroscopic methods and single-crystal XRD analysis. The XRD-structure of the desired complexes were unravelled in that the complexes (1) and (2) possess centrosymmetric form in which Zn(II) metal centre had octahedral coordination environment, while the non-centrosymmetric complex 3 is a coordination polymer with a square pyramidal geometry around the metal centre. The coordination-driven supramolecular self-assembly through distinct intermolecular interactions is observed in the three Zn(II) complexes which are achieved by the host-guest complexation. In the solid state, the coordination geometry and molecular packing by various non-covalent interactions are discussed qualitatively using crystal structure analysis. Graphical tools based on 3-D Hirshfeld surface (d norm and shape index), 2-D fingerprint plots, RDG-based NCI isosurface embedded with QTAIM and molecular electrostatic potential map are shown to be valuable for visualizing and analyzing intermolecular interactions in different crystal forms of Zn(II) complexes and allows easier and rapid comparison. In addition, the geometrical optimization of the Zn(II) complexes was realized by the electronic structure method using density functional theory (DFT) to identify the active sites and the chemically reactive parameters of the three Zn(II) complexes. The investigation of three molecular structures of Zn(II) complexes obtained by the host-guest complexation method using different metal salt and crystallization solvent. Solvent induced structural transformations on metal coordination sphere and molecular interaction topology of Zn(II) complexes were comparatively analyzed and investigated by the combined crystal structure and DFT studies. [Display omitted] [ABSTRACT FROM AUTHOR]