New series of hybrid organic–inorganic polyoxoselenomolybdate compounds: Crystal structure, Hirshfeld Surface analysis

Abstract Detailed description of the crystal structure, Hirshfeld Surface analysis and the results of theoretical calculations for three new hybrid inorganic-organic polyoxoselenomolybdate-based systems (C7H10N)4[Se2Mo5O21]·5H2O (1), (C6H8N)4[Se2Mo5O21]·7H2O (2) and (C7H10NO)4[Se2Mo5O21]·3H2O are reported. Title compounds were synthesized using solution method and characterized by the single-crystal X-ray diffraction analysis. Investigated systems crystallize in the monoclinic P21/c (1 and 2) and triclinic P-1 (3) space groups. Detailed crystallographic analysis allowed to understand the supramolecular architecture and structural features of compounds in the crystal, and Hirshfeld Surface analysis shed more light on intermolecular interactions occurring in their crystal networks.