While there's great software for fitting PDFs, there's a lack of software to quickly and simply simulate PDFs. This is especially useful when trying to understand measured PDFs without wanting to do any refienments. To fill this gap, I developed a little tool called xPDFsim: xpdfsim.readthedocs.io
IR spectroscopy shows that in these resulting glasses, phenanthroline coordinates to the Co(II) nodes of the ZIF. Counterintuitively, HERDF-XANES shows us that these nodes are 5-fold instead of 6-fold coordinated. The phenanthroline therefore leads to a ligand substitution reaction in the MOF-melt.