Information card for entry 1101222

Structure parameters

• Common name: MIL-74
• Formula: C24 H118 Al6 N16 O65 P12 Zn3
• Calculated formula: C24 Al6.504 N16 O65 P12 Zn2.496
• Title of publication: Order-Disorder in the Super-Sodalite Zn3Al6(PO4)12, 4tren, 17H2O (MIL-74): A Combined XRD-NMR Assessment
• Authors of publication: Lionel Beitone; Clarisse Huguenard; Axel Gansmüller; Marc Henry; Francis Taulelle; Thierry Loiseau; Gérard Férey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9102 - 9110
• a: 16.7942 ± 0.0001 Å
• b: 16.7942 ± 0.0001 Å
• c: 16.7942 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4736.72 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No