Structure of aquabis(3,5-dimethylpyridine)(1,10-phenanthroline)copper(II) diperchlorate

Abstract

Cu(CTH9N)2(C12H8N2)(H20)](C104)2, M r =675.0, triclinic, P1, a=9.391 (2), b= 12.457 (2), c=13.448(3)A, a=74.81(2), fl=87.95(2), y= 79.46 (1) °, V= 1492.5 (7) A 3, Z= 2, Ox= 1.50gcm -3, 2(MoKa)=0.71073A, fl=9.7cm -1, F(000) = 694, T= 293 K, R = 0.040 for 3783 unique observed reflections. The four N atoms which are planar to within 0.020 (3) A and the O of the water molecule give rise to a square-pyramidal coordination geometry about the Cu atom, which is 0.237 (1)A above the basal plane. The planes of the two 3,5dimethylpyridine rings form dihedral angles of 83-3 and 110.5 o with the N-atom plane.

What is the coordination number of copper(ii) in metallosupramolecular chemistry?

“…The copper(II) centre in [Cu(phen) 2 (3,5-Me 2 py)][ClO 4 ] 2 is accurately described as five-coordinate on the basis of there only being five donor atoms within 3.5 A ˚of the metal. 25 However, the distribution of the five donors maps well onto the two axial and three of the four equatorial sites of an octahedron, with the 3,5-Me 2 py and one of the phen nitrogen atoms occupying the axial sites. The octahedral frame arises from the bond angles within the coordination sphere, with +N ax -Cu-N ax 0 159.461, +N ax -Cu-N eq 89.5, 92.75 and 100.191, +N phen eq -Cu-N phen eq 170.271 and phen bite angles 77.09 and 81.261, and the coordination geometry is accurately described as square-based pyramidal.…”

“…Surprisingly, the CSD only contains a total of 11 compounds defined with five-coordinate copper(II) centres and five pyridine donors. Seven of these compounds contain oligopyridines: three with {Cu(phen) 2 (py)} domains, [24][25][26][27] one with a {Cu(bpy) 2 (py)} domain, 28 and, most relevantly, three with {Cu(tpy)(bpy)} domains. 29 A five-coordinate {Cu(tpy)(bpy)} centre is expected to adopt a local C 2v symmetry with the tpy and bpy domains orthogonal to one another.…”