Supramolecular aggregation of lead(II) perchlorate and a thiosemicarbazide derivative linked by a myriad of non-covalent interactions

In this work, we report on a new lead(II) coordination complex [Pb2L2(CH3CN)(ClO4)2]·2H2O (1·2H2O), which was readily synthesized from mixture of Pb(ClO4)2·3H2O and 1-(pyridine-2-yl)benzylidene-4-phenylthiosemicarbazide (HL). The crystal structure analysis 1·2H2O evidenced that the cation is N,N',S-chelated by tridentate pincer type L with formation [PbL]+ species, dimerizes through couple reciprocal bridging Pb–S bonds, yielding [Pb2L2]2+ cation. metal centers within are linked two Pb∙∙∙N tetrel bonds acetonitrile molecule [Pb2L2(CH3CN)]2+ building unit. These units glued Pb∙∙∙S 1D supramolecular polymeric chain. cations interact also disordered oxygen atoms both minor major occupancies perchlorate anions either covalent Pb–O or Pb∙∙∙O respectively. chains resemble an expanded hexagonal projection span along axis, grid-like packing, where cavities filled lattice water molecules. interactions have been studied using DFT calculations characterized quantum theory atoms-in-molecules (QTAIM) non-covalent interaction plot (NCIplot) computational tools.