A 1:1 flavone cocrystal with cyclic trimeric perfluoro-o-phenyl-enemercury

Area of Science:

• Organometallic Chemistry
• Crystal Engineering
• Supramolecular Chemistry

Background:

• Flavonoids (FLA) are a diverse class of plant secondary metabolites with various biological activities.
• Organomercury compounds have garnered interest due to their unique coordination chemistry and potential applications.

Purpose of the Study:

• To elucidate the crystal structure and supramolecular assembly of a novel complex formed between a flavone and a cyclic trimeric perfluoro-o-phenylenemercury (TPPM) macrocycle.
• To investigate the coordination modes and intermolecular interactions governing the packing of these complexes in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the crystal structure.
• The crystallographic data were analyzed to understand the molecular arrangement, coordination geometry, and intermolecular contacts.

Main Results:

• The title compound, tris-(μ2-perfluoro-o-phenylene)(μ2-3-phenyl-4H-chromen-4-one)-triangulo-trimercury, crystallizes in the monoclinic P21/n space group.
• A flavone (FLA) molecule coordinates asymmetrically via its carbonyl oxygen to two mercury centers of the TPPM macrocycle.
• The complexes form zigzag chains with alternating TPPM-TPPM and FLA-FLA stacking, stabilized by F⋯F, CH⋯F, and CH⋯π interactions, resulting in a dense crystal structure.

Conclusions:

• The study reveals a novel coordination motif between a flavone and a perfluorinated organomercury macrocycle.
• The observed packing arrangement highlights the role of non-covalent interactions in directing the self-assembly of organometallic complexes.
• This work contributes to the understanding of supramolecular structures involving metal-organic frameworks and biologically relevant molecules.