Abstract
The crystal structure of triaqua(1,10-diaza-18-crown-6)chlorobarium chloride [Ba(DA18C6)Cl(H2O)3]+Cl–(I) is studied by X-ray diffraction analysis: space group Pnma, a= 14.912, b= 13.590, c= 10.456 A, Z= 4. Structure Iis solved by the direct method and refined by the full-matrix least-squares method in the anisotropic approximation: R= 0.079 for all 3194 measured independent reflections (CAD-4 diffractometer, λMoKα). Crystal Iexists as complex guest–host cations and Cl–anions connected via interionic hydrogen bonds. The cations and anions are located in the msymmetry plane. The Ba2+ion (coordination number 10) is in the cavity of the DA18C6 macrocycle and is coordinated by its six heteroatoms (2N + 4O) and also by the Cl–anion and two O atoms of two water molecules from one side of the macrocycle and by the O atom of the third water molecule from another side. The DA18C6 ligand in Ihas the conformation of a crown with an approximate D3dsymmetry.
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