Dibenzo-18-crown-6 diaqua(dibenzo-18-crown-6)potassium triiodide: Synthesis and crystal structure

A new compound, dibenzo-18-crown-6 diaqua(dibenzo-18-crown-6)potassium triiodide K(Db18C6)(H₂O)₂)⁺ · I₃⁻ · Db18C6 (I), is synthesized and studied by X-ray crystallography. The crystals of compound I are orthorhombic: a = 22.065 ?, b = 22.140 ?, c = 9.433 ?, Z = 4, space group Pccn. Structure I is solved by a direct method and refined by the full-matrix least-squares method in the anisotropic approximation to R = 0.098 for all 5974 unique reflections. Structure I contains the following asymmetric units: a half of the I₃⁻ centrosymmetric anion and two halves of the mixed equally average K(Db18C6)(H₂O)₂]⁺ host—guest complex cation (a) and a free Db18C6 molecule, each stacked on the axes 2 of the perpendicularly averaged plane of the eighteen-membered macroheterocycle. In complex I, both Db18C6 molecules (a and b) have a “butterfly” conformation with approximate symmetry C _2v . Original Russian Text ? A.N. Chekhlov, 2009, published in Zhurnal Neorganicheskoi Khimii, 2009, Vol. 54, No. 3, pp. 516–520.