Information card for entry 4000328

Structure parameters

• Formula: C24 H118 Al6 Fe3 N16 O65 P12
• Calculated formula: C24 Al6 Fe3 N16 O65 P12
• Title of publication: Tetrahedrally Coordinated Iron(II) Incorporation in the Super-Sodalite Aluminophosphate Fe~3~Al~6~(PO~4~)~12~·4tren·17H~2~O (MIL-74)
• Authors of publication: Beitone, Lionel; Loiseau, Thierry; Millange, Franck; Huguenard, Clarisse; Fink, Gerhard; Taulelle, Francis; Grenèche, Jean-Marc; Férey, Gérard
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 4590 - 4597
• a: 16.7705 ± 0.0001 Å
• b: 16.7705 ± 0.0001 Å
• c: 16.7705 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4716.7 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No