Information card for entry 4122451

Structure parameters

• Formula: C4 H D5.77 Ni O3
• Calculated formula: C4 H2 D5.77 Ni O3
• Title of publication: M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal-Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites.
• Authors of publication: Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R.; Stück, David; Mason, Jarad A.; Nelson, Jocienne N.; Xiao, Dianne J.; Hulvey, Zeric; Gilmour, Elizabeth; FitzGerald, Stephen A.; Head-Gordon, Martin; Brown, Craig M.; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 12119
• a: 25.802 ± 0.005 Å
• b: 25.802 Å
• c: 6.7613 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3898.2 ± 1.2 ų
• Number of distinct elements: 5
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• RFsqd: 0.13436
• Goodness-of-fit parameter for all reflections: 1.24
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 2.078 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No