Information card for entry 1517481

Structure parameters

• Formula: C4.77 H Fe O4.54
• Calculated formula: C4.769 H Fe O4.538
• Title of publication: Comprehensive study of carbon dioxide adsorption in the metal‒organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
• Authors of publication: Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.; Mason, Jarad A.; Gonzalez, Miguel I.; Lee, Jason S.; Gygi, David; Howe, Joshua D.; Lee, Kyuho; Darwish, Tamim A.; James, Michael; Peterson, Vanessa K.; Teat, Simon J.; Smit, Berend; Neaton, Jeffrey B.; Long, Jeffrey R.; Brown, Craig M.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4569
• a: 26.0818 ± 0.0013 Å
• b: 26.0818 Å
• c: 6.8783 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4052.2 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• RFsqd: 0.08379
• Goodness-of-fit parameter for all reflections: 1.56
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.7948 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No