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Figure 2
Structure elucidation from PXRD data analysis: The application of the charge-flipping method to PXRD data resulted in an electron density map (a) from which the structure of metal-triazolates, METs (b), was obtained. Following the reticular approach, the 12-connected zirconium SBU (c) and the tetracarboxyphenylporphyrin organic linker (d) are simplified to a cuboctahedron (e) and a square (f), respectively. Their combination produces the edge transitive net ftw (g), from which the structure of MOF-525 (h) is directly derived.

IUCrJ
Volume 1| Part 6| October 2014| Pages 563-570
ISSN: 2052-2525
doi:10.1107/S2052252514020351