Is statistical lack of fit a reliable criterion for chemical complexity?

Abstract

Complexations of FeIII and CoII ions with thiocyanate in water-acetone-ethanol ternary mixtures are investigated using multivariate statistical techniques. Simplex lattice and hexagonal mixture designs lead to model equations resulting in similar conclusions. The FeII thiocyanate complex exhibits a very simple dependence (quadratic) on the ternary mixture composition. On the other hand this dependence is much more complex for the CoII thiocyanate complex since even a full cubic mixture model shows a significant lack of fit at the 95% confidence level. These results indicate that the different possible symmetries of the CoII complexes are more sensitive to the ternary mixture composition than are the multistep FeIII complex equilibria.