Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno[3,2-b:2′,3′-d]thiophene

•The formation of donor–acceptor complexes by trimeric perfluoro-ortho-phenylene mercury was observed.•Two solvatomorphic mixed-stack donor–acceptor structures were obtained.•The differences between the solvatomorphs were studied by FT-IR spectroscopy, DTA, X-ray diffraction and quantum chemistry.•Stacks structure and electronic properties result from interplay of intermolecular secondary interactions.•The formation of the stacks is not significantly affected by the solvate molecules.

The formation of the mixed-stack donor–acceptor complex of dithieno [3,2-b:2′,3′-d]thiophene (1) and trimeric perfluoro-ortho-phenylene mercury (I) has been investigated under different conditions. Two solvatomorphs – mixed-stack complexes with a 1:1 donor–acceptor ratio and different solvent molecules in the solid state (dichloromethane (2) and dichloroethane (3)) have been obtained and characterized by experimental methods (FT-IR spectroscopy, differential thermogravimetric analysis, and X-ray crystallography) and quantum-chemical calculations at the density functional theory level. The differences in the solid state packing, thermal stability and potential charge-transfer properties of 2 and 3 are discussed.

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