X-ray diffraction study of a clathrate with the quinoline-containing werner complex ([NiQ ₄(NCS)₂]·2Q)

Abstract

The structure of a clathrate with the quinoline-containing Werner complex as a host was determined by single-crystal X-ray diffraction analysis. The crystals of [NiQ ₄(NCS)₂] ·2Q, C₅₆H₄₂N₈S₂Ni are orthorhombic, space group Pca2₁,a = 15.194(9),b = 12.840(7),c = 24.74(1) å, Z = 4, d_calc = 1.307 g/cm³. The final R = 0.063 for 1505 reflections with I > 2Σ(I) and 228 refined parameters; the parameter of the absolute structure is 0.17(7). The structure consists of complex and quinoline guest molecules; the interactions between the molecules are van der Waals interactions. In the host molecule, Ni(II) is surrounded by a distorted octahedron of six nitrogen atoms of two isothiocyanate groups in the trans-position and four quinoline ligands. The molecule has a propeller conformation; the phenylene rings of the quinoline ligands lie on the same side of the equatorial plane. The host molecule is chiral, as the structure on the whole. The quinoline guest molecules lie in the layers that are perpendicular to the z axis. In its general features, the compound is similar to clathrates of [MA₄X₂] type complexes, where A is pyridine and its derivatives.