Figure 2
Structures obtained by the combined HAR on 12 Kamiński et al. (2014) data sets as detailed in §4.2.4. (a) The model system for α-oxalic acid used to construct the wavefunction comprising a complete central oxalic acid moiety surrounded by six water molecules. The ADPs are plotted at the 50% probability contour level. (b) Subset of (a): ORTEP plot of the symmetry unique atoms using the 99% probability contour level. |