Details and refcodes for all mononuclear CSD data, including graph hashes, names, chemical formulae, metals, metal-coordinating atom symbols, and deposited manuscript DOI; octahedral subset of CSD data with corresponding symmetry assignment; Delaunay triangulated volumes for octahedral (with and without axial ligands), square pyramidal, and square planar structures; ligand mol2 file. All data associated with this manuscript are also available on Zenodo at 10.5281/zenodo.7853466. (ZIP)