Structure of the "blue" clathrate [Cu(MePy)(4)(NCS)(2)] center dot 2MePy

The Structure of the single crystal of the "blue" clathrate [Cu(MePy)(4)(NC S)(2)].2McPy was determined by XRD. The unit cell is monoclinic P2(1) with parameters a = 10.97(3), b = 11.275(7), c = 16.144(8) Angstrom, beta = 105. 8(1)degrees, Z = 2, p(calc) = 1.277 g/cm(3) at -120 degrees C, rho(exp) = 1 .229 g/cm(3) at 0 degrees C. The total number of measured reflections is 37 20, including 3525 independent ones. For structure refinement, 1395 reflect ions ere used. The final R is 0.079 for observed reflections and 0.209 for all 3525 independent reflections. The central atom of the complex host (cop per) molecule is coordinated quasioctaheddrally (4 + 2) by six nitrogen ato ms, as in the case of the "green" clathrate [Cu(MePy)(4)(NCS)(2)].2/3McPy. In contrast to the centrosymmetric host molecule of the latter, in the "blu e" clathrate the host molecule is very asymmetric. The molecular packing is of layered type. The layers of host molecules (the four. 3-methylpyridine ligands lie in the plane of the layer) are separated by two symmetrically u nrelated layers occupied by the 4-methylpyridine guest molecules. No chemic al interactions have been found between the guest and host molecules. The i sothiocyanate groups lie in the guest layer, dividing it into zigzag channe ls.