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FiveM(II)–malonate complexes having a common formula (C6H9N2)4[MII(C3H2O4)2(H2O)2](PF6)2.(H2O)2(1–5) [where C6H9N2= protonated 3-picoline, M(II) = Ni/Co/Mn/Mg/Zn,C3H4O4= malonic acid, and PF6–= hexafluorophospahte], have been synthesizedand their crystal structures have been determined. Complexes 1–5were found to be isostructural andprotonated 3-picoline has primarily mediated the self-assembly process.Role of a discrete water dimer in complexes 1–5was also studied. Weaker π–interactions havealso played crucial role in stabilizing 1D chain constructed by discrete[MII(C3H2O4)2(H2O)2] units. An additional copper complexnamely, (C6H9N2)4[Cu(C3H2O4)2](PF6)2(6) has been synthesized from the same reagentsand was found to have a completely different structure from the others.Structures of all the complexes are fully described and compared here.Moreover, the lone pair−π and π–πnoncovalent interactions have been analyzed by means of DFT calculations,mainly focusing our attention to the influence of the coordinatingmetal on the strength of the interactions and the interplay betweenhydrogen bonding and π-interactions. We also present here Hirshfeldsurface analysis to investigate the close intermolecular contacts. [ABSTRACT FROM AUTHOR]