d-Orbital orientation in a dimer cobalt complex: link to magnetic properties?

The experimental charge density was studied to explore the electronic origin of the unexpected magnetic behaviour of a cobalt molecular complex.

R-free factor and experimental charge-density analysis of 1-(2′-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z′ = 2

Free R-factor calculations were used to define the optimal weights on symmetry and similarity restraints in the experimental charge-density analysis of a small organic compound with two molecules in the asymmetric unit. An anharmonic model was applied to the N atoms of the amino groups and to one nitro group in order to account for the high residual density peaks in harmonic refinement and to obtain a better charge-density model.