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The supramolecular frameworks of two metal complexes with 1,3-diamino-2-hydroxypropanetetraacetic acid (H 4 Hpdta) have been explored in the context of crystal engineering, and the noncovalent interactions are further characterized by Bader's quantum theory of "atoms-in-molecules" (QTAIM), Noncovalent Interaction (NCI) plot index and Scatter plot. [Display omitted] A new 1,3-diamino-2-hydroxypropanetetraacetate copper complex (1) [{Cu(Hpdta)}{Cu(H 2 O) 6 }] has been synthesized and structurally characterized by single crystal X-ray diffraction and compared with a similar cobalt complex (2) of H 4 Hpdta (H 4 Hpdta = 1,3-diamino-2-hydroxypropanetetraacetic acid) retrieved from CSD (CSD ref code: TELBAN) with a detailed analysis of intermolecular interactions. X-ray crystallography reveals that both complexes are stabilized through C−H⋯O and O−H⋯O interactions generating different supramolecular networks. Detailed analysis of Hirshfeld surfaces and 2D fingerprint plot has been carried out for the title complexes to quantify the intermolecular interactions. Further, the noncovalent interactions are characterized through the Bader's theory of 'Atoms in Molecules' (AIM) and noncovalent interaction (NCI) plot index. At the bond critical point (BCP), the electron density (ρ BCP) and the Laplacian of electron density ( ∇ 2 (ρ BCP)) differ significantly for strong and weak noncovalent interactions. The dissociation energies are evaluated for validating the intermolecular interactions required to stabilize the complexes. The analysis of topological parameters extracted from AIM calculation characterized the interactions as closed-shell interactions. [ABSTRACT FROM AUTHOR]

• New binuclear monooxo, dioxo and tetramolecular tetraoxo bridging molybdenum(VI) complexes with ONS donor ligand has been synthesized. • Complexes give rise to interesting supramolecular architectures. • Hirshfeld surface analysis and fingerprint plots have been done for better understanding of non-covalent interactions. • 'Atoms in molecules' (QTAIM) along with 'non-covalent interaction' (NCI) plot index analyses have also been carried out. New Binuclear monooxo, Mo 2 O 4 L 2 1(H 2 O)CHCl 3 (1), tetranuclear tetraoxo, Mo 4 O 8 L 4 1 (2) and binuclear dioxo, Mo 2 O 4 L 2 2 (3) bridged molybdenum(VI) complexes have been synthesized using two diprotic tridentate ONS donor Schiff base ligands H 2 L1 and H 2 L2 (H 2 L1 = S - benzyl-β-N-(2-hydroxyphenyl) methylene dithiocarbazate and H 2 L2 = S - benzyl-β-N-(5‑bromo-2-hydroxyphenyl) methylene dithiocarbazate. All the three complexes have been characterized by elemental analyses and IR, UV–vis and 1H NMR spectroscopies and their crystal structures were solved by single crystal X-ray diffraction technique. Complexes (1) and (3) crystallized in triclinic space group P-1 and complex (2) in monoclinic space group P2 1 /n. Complexes 1, 2 and 3 exhibit distorted octahedral geometry around Mo(VI) center. X-ray crystallography reveals that in the crystal packing of the complexes C–H···O, O–H···O, O–H···N, C–X···π (X = Br) and π···π stacking interactions cooperatively take part. A detailed analysis of Hirshfeld surfaces and fingerprint plots facilitates a comparison of intermolecular interactions which are crucial in building different supramolecular architectures of three molybdenum complexes. Crystal structure analysis supported with the Hirshfeld surface and fingerprint plots enabled the identification of the significant intermolecular interactions. The intermolecular interactions are further characterized by analyzing the topological parameters through Bader's theory of 'atoms in molecule' (QTAIM) along with the 'non-covalent interaction' (NCI) plot index. The investigation of topological parameters of electron density at the (3, −1) bond critical point classified the interactions as 'closed-shell' interactions. Using two diprotic tridentate ONS donor Schiff base ligands (H 2 L1 and H 2 L2), new binuclear monooxo, Mo 2 O 4 L 2 1(H 2 O)CHCl 3 (1), tetramolecular tetraoxo, Mo 4 O 8 L 4 1 (2) and binuclear dioxo, Mo 2 O 4 L 2 2 (3) bridging molybdenum(VI) complexes have been synthesized and structurally characterized. Complexes 1–3 give rise to interesting supramolecular architectures. Hirshfeld surface, fingerprint plots and AMI (atoms in molecules) analysis has also been done in order to acquire a better understanding of non-covalent interactions. [Display omitted] [ABSTRACT FROM AUTHOR]