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. Author manuscript; available in PMC: 2013 Feb 20.
Published in final edited form as: Inorg Chem. 2012 Feb 8;51(4):2086–2096. doi: 10.1021/ic2017819

Figure 3.

Figure 3

The systematic improvement in the goodness-of-fit weighted F-value with model evolution: 1. axially elongated square pyramidal, Oax=2.86 Å; 2. JT-octahedral, 2× Oax=2.76 Å; 3. asymmetric octahedral, Oax1=2.71 Å, Oax2=2.85 Å; 4. axially short square pyramidal, Oax=2.11 Å; 5. trigonal bipyramidal (Imax = 2.02 Å, Oax = 1.99 Å); 6. axially elongated, split-axial square pyramidal, Oax=2.13 Å, O−z=2.86 Å; 7. short axial JT-octahedral, 2× Oax=2.11 Å. The first shell imidazole and multiple scattering paths were identical throughout, with 4×Cu-N=2.02 Å. Inset: Double-y plot showing the changes in weighted F-value (○, left ordinate) and σ2 value (●, right ordinate) with migration of the axial bond distance. The dotted lines at Oax=2.35 Å–2.55 Å indicate a range within which the fits rapidly diverged.