Information card for entry 1550831

Structure parameters

• Chemical name: Sodium magnesium iron(III) oxalate hexahydrate
• Formula: C6 H12 Fe Mg Na O18
• Calculated formula: C6 H12 Fe Mg Na O18
• SMILES: [Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Na+].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Functionality in Metal-Organic Framework Minerals: Proton Conductivity, Stability and Potential for Polymorphism
• Authors of publication: Huskic, Igor; Novendra, Novendra; Lim, Dae-Woon; Topić, Filip; Titi, Hatem M.; Pekov, I. V.; Krivovichev, S.; Navrotsky, Alexandra; Kitagawa, Hiroshi; Friščić, Tomislav
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.756 ± 0.0008 Å
• b: 9.756 ± 0.0008 Å
• c: 10.117 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 833.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 101325 kPa
• Number of distinct elements: 6
• Space group number: 143
• Hermann-Mauguin space group symbol: P 3
• Hall space group symbol: P 3
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No