Abstract
The structure of the [NiPy4(NCS)2]·2Py clathrate was determined by single crystal X-ray diffraction analysis (Enraf-Nonius CAD4 diffractometer, λCuKα radiation, Ni filter, ω/2θ scan mode, θmax, 511 reflections, R=0.046). The crystals are tetragonal, space group 141/acd, a=16.079(2), c=27.150(7) A, Z=8 C32H30N8NiS2, dcalc=1.229 g/cm3. The structure is of the island type and consists of distorted octahedral trans-[NiPy4(NCS)2] (host) and pyridine (guest) molecules. The Ni(II) cation is coordinated by six nitrogen atoms and occupies the 222 special position. One of the twofold axes passes axially through the nickel(II) cation and the atoms of the isothiocyanate groups, and the two other axes lie in the equatorial plane of the Ni(NPy)4 complex as diagonals between the Ni−NPy bonds. The Ni−NCS and Ni−NPy distances are 2.033(7) and 2.121(4) A, respectively. The rings of the pyridine ligands form angles of 53.2(2)° with the equatorial plane of the complex. The guest pyridine molecules lie inside the winding channels running along the c axis.
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