Waad molecules

Figure 4-2. Occurrence of d values for the interactions between pairs of waad molecules in the apohost structures, d values span from 3.6A to 7.2 A, corresponding to a range of contacts from wheel... axle to wheel... wheel. Analogue apohost molecules and polymorphs are identified by bar meshing, and it can be seen that they are grouped around similar d values. The insets show the collocation of some of the structures discussed in the paper (from left XISPOE, FIFHAE, SOGGIE, KUVWON, IFAJIO)...

Figure 4-3. Correlation between d and A for pairs of waad molecules in the apohost structures. Shortest axle. .. axle distances d correspond to displacements of about one half of the molecule, which optimize the packing between the partners. Some cases are exemplified in the insets, from left IFAJIO, XISPOE, SOGGIE (in the direction perpendicular to the one shown in Figme 4-2)...

As described earlier under "Analysis of apohost structures, the assembly of waad molecules is based on OH... X (X=N, anion, tt) or hydrogen bonds between host molecules, or can be mediated by the guest (G) via OH... G interactions. In the former case we define the strucmre as a self-mediated network, in the latter as a guest-mediated network (Scheme 4.4). 

The substructures presented by the guest molecules in the inorganic waad solvates have been analyzed by estimating the extension and shape of the crystal volume enclosed by the Hirshfeld surfaces (HS) of the guests [17]. The HS of a molecule in a crystal is defined such that for every point on the HS exactly half the electron density is due to the spherically averaged non-interacting atoms comprising the... 

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