An X-ray structural analysis of bis-2,2′,N,N′-bipyridyl ketone cobalt(III) nitrate dihydrate, CoC22H20N4O4+· NO3−·2H2O,Mr=559.38 g/mol, P 1 , a=8.862(2), b=16.195(3), c=8.772(2) A, α=103.54(2), β=95.74(3), γ=105.07°, V=1164.4(4) A3, Z=2, Dx=1.595 g/cm3, Mo Kα radiation (λ=0.71073 A), μ=7.8 cm−1 and R=0.079, revealed a Co(III) cation in a slightly distorted octahedral environment. The structure reveals that the ligand di-2-pyridyl ketone (dpk) has undergone a hydration reaction across the ketone double bond and one of the hydrate oxygen atoms coordinated to the metal forming a tridentate chelate. This new Co(dpk-hydrate)2+ complex displays the least distorted geometry yet reported for either 1:1 or 1:2 (metal:ligand) complexes. A geometry optimization using the INDO model Hamiltonian as implemented in the program ZINDO was performed on the title complex with the Co3+ modeled as a singlet. The result of the computation corroborates the geometry of the title complex as that expected for Co3+.
