OLEX: Getting started

Special features

As mentioned above, the software is specifically designed to be used tovisualise and analyse extended structures and it, therefore, possesses some unique functions. Networks having large pores commonly exhibit interpenetration, and visualising them is difficult unless the fragments can be made clearly distinguishable. The solution adopted in OLEX is to display all elements of a particular fragment in a single colour. The same technique can be used to visualise layered structures or large, overlapping, discrete entities such as overlapping C60 molecules (O'Neil et al., 2002) or bulky fragments (Blake et al., 2001). Analysing structures where the framework is constructed of short interactions can also be laborious, because standard software does not allow such a network to be considered as a single entity. OLEX solves this problem by allowing the user to transform a list of short interactions into covalent bonds within the analysis procedure and perform further framework analysis in the normal way. The most advanced function of OLEX is the construction of topological networks. These are the networks which represent structural connectivity and are usually based on physical topological nodes. In the case of networks constructed from bidentate ligands and metal centres, the latter have the role of topological nodes and these networks can readily be transformed to topological ones by replacing the ligands with network bonds. Another kind of network is constructed from metal centres and multidentate ligands. The connectivity of such networks can be correctly shown using two types of nodes, one based on the metal centres and the other representing ligand connectivity. Thus, while it is common for metal centres to fulfil the role of topological nodes, it is sometimes also necessary to consider the ligands as a node.

References

Blake, A. J., Brett, M. T., Champness, N.R., Khlobystov, A. N., Long, D.-L.,Wilson, C. & Schröder, M. (2001). Chem. Commun., pp. 2258-2259.
O'Neil, S.A., Wilson, C., Webster, J. M., Allison, F. J., Howard, J.A. K. & Poliakoff, M. (2002). Angew. Chem. Int. Ed., 41, 3796-3799.