Abstract
A new inorganic supramolecular complex [Hg6As4](InCl6)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[Hg6As4]4+ three-dimensional cationic host framework. The guest InCl6 3– and Cl– anions are located in the cavities of the framework. The host—guest interactions were examined by quantum-chemical calculations of the equilibrium geometry of the InCl6 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 [Hg6As4](InCl6)Cl.
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