Synthesis, structural and theoretical studies of a rare hexameric water cluster held in the lattice of {[Zn(HL)(phen)(H2O)]∙3(H2O)}2 (H3L = trans-aconitic acid)

The reaction of Zn(NO3)2∙3(H2O) with trans-aconitic acid (H3L), in presence of chelating 1,10-phenanthroline, leads to the formation of a dinuclear unit {[Zn(HL)(phen)(H2O)]∙3(H2O)}2. The lattice water molecules are assembled as a centrosymmetric hexamer. The crystal structure, thermal studies, theoretical calculations, and the factors that stabilize this water hexamer are presented.