Visualisation and characterisation of voids in crystalline materials

CrystEngComm - Tập 13 Số 6 - Trang 1804-1813
Michael J. Turner1, Joshua J. McKinnon1, Dylan Jayatilaka1, Mark A. Spackman1
1Chemistry-M313, School of Biomedical, Biomolecular & Chemical Sciences, University of Western Australia, Crawley WA, Australia.

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. After removal of atoms belonging to solvent or guest molecules the following modifications were made: IRMOF-1 (SAHYIK), IRMOF-13, IRMOF-14 (EDUVOO) and HKUST-1 (FIQCEN) were used without modification; for IRMOF-6 (EDUTIG) disorder was removed by reducing the cell symmetry to Pa3̄; for IRMOF-8 (EDUTUS) the symmetry was reduced to Pa3̄ and H atoms added; for IRMOF-9 (EDUVAA) one benzene ring is disordered over two orientations, and for this ring a single orientation was chosen; for IRMOF-11 (EDUVEE) an idealised geometry was generated and H atoms added; for IRMOF-16 (EDUWAB) H atoms were added and all C and H atoms given occupancies of 0.5; for IRMOF-18 (AXUBAW) methyl H atoms disordered over two sites were given occupancies of 0.5; for IRMOF-20 (VEBHUG) symmetry was reduced to Pa3̄; for MIL-53 (Cr) the original high-temperature structure (MINVUA) contains a highly distorted benzene ring, and the recent 10 K neutron structure from Mulder et al. was used in preference; for MOF-74 (FIJDOS) the coordinated DMF molecule was removed; for MOF-177 H atoms were added, and appropriate occupancies were assigned for atoms in the two disordered Zn4O clusters when calculating the procrystal electron density

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