Crystal and Molecular Structure of Aqua[1,2-bis(2-(o-hydroxyphenoxy)ethoxy)ethane](isothiocyanato)sodium

Abstract

The crystals of the hydrated complex of a podand 1,2-bis(2-(o-hydroxyphenoxy)ethoxy)ethane (L) with sodium thiocyanate of the composition [Na(NCS)L(H2O)] (I) were prepared and studied by X-ray diffraction analysis. The structure of I (space group P21/n, a = 12.128 A, b = 14.221 A, c = 13.594 A, β = 113.82°, Z = 4) was solved by the direct method and refined by the full-matrix least-squares method in the anisotropic approximation to R = 0.055 over all 2970 independent reflections (CAD4 automated diffractometer, λMoK α radiation). The individual host–guest type molecules are connected in crystal I by hydrogen bonds. The coordination polyhedron of the Na+ cation is a distorted pentagonal bipyramid whose base consists of five O atoms of the podand L and whose axial positions are occupied by the O atom of water and the N atom of SCN–. The sixth O atom of the podand L is not involved in Na+ coordination.