Information card for entry 4003226

Structure parameters

• Formula: C7 H0.98 D2.02 Fe O3
• Calculated formula: C7 H0.976 D2.024 Fe O3
• Title of publication: Hydrogen Storage in the Expanded Pore Metal‒Organic Frameworks M2(dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
• Authors of publication: Gygi, David; Bloch, Eric D.; Mason, Jarad A.; Hudson, Matthew R.; Gonzalez, Miguel I.; Siegelman, Rebecca L.; Darwish, Tamim A.; Queen, Wendy L.; Brown, Craig M.; Long, Jeffrey R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1128
• a: 21.848 ± 0.004 Å
• b: 21.848 Å
• c: 6.8136 ± 0.0025 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2816.6 ± 1.2 ų
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• RFsqd: 0.06722
• Goodness-of-fit parameter for all reflections: 1.3
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.078 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No