EXPERIMENTAL-DETERMINATION OF THE ELECTRON CONFIGURATION OF THE NICKEL ION IN A COMPLEXED MACROCYCLE BY X-RAY-DIFFRACTION

The results of a multipole analysis with high-resolution X-ray diffrac tion data for [Ni(H3L)][NO3][PF6] [H(3)L=N,N',N 2-hydroxy-3-methylbuty l)-1,4,7-triazacyclononane], to determine the electron configuration i n the C-3 symmetry-adapted orbitals of the Ni ion, are consistent with higher occupancy of the crystal-field stabilised e(t(2)g) orbitals re lative to the destabilised e(e(g)) pair, suggesting a predominantly io nic metal-ligand interaction.