Synthesis and the crystal structure of [Hg_6As_4](InCl_6)Cl: influence of covalent and electrostatic factors on the supramolecular structure

摘要

A new inorganic supramolecular complex [Hg_6As_4](InCl_6)Cl was synthesized. The complex crystallizes in the cubic space group Pa3 with the unit cell parameter a = 12.109 (1) A and Z = 4. The crystal structure of the complex is based on the ~3_infinity[Hg_6As_4]~(4+) three-dimensional cationic host framework. The guest IncL_6~(3-) and Cl~- anions are located in the cavities of the framework. The host-guest interactions were examined by quantum-chemiccal calculations of the equilibrium geometry on the InCl_6~(3-) anion and analysis of the periodic zero-potential surface of the supramolecular complex. It was demonstrated that the electrostatic factors dominate over the covalent factors in the organization of the supramolecular structure of [Hg_6As_4](InCl_6)Cl.