Information card for entry 4123618

Structure parameters

• Chemical name: Lithium zirconium oxalate dimethylammonium
• Formula: C12 H17 Li2 N2 O16.5 Zr
• Calculated formula: C12 H17 Li2 N2 O16.5 Zr
• Title of publication: Insulator-to-Proton-Conductor Transition in a Dense Metal-Organic Framework.
• Authors of publication: Tominaka, Satoshi; Coudert, François-Xavier; Dao, Thang D.; Nagao, Tadaaki; Cheetham, Anthony K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 20
• Pages of publication: 6428 - 6431
• a: 8.4752 ± 0.0003 Å
• b: 8.4797 ± 0.0003 Å
• c: 16.1725 ± 0.0005 Å
• α: 78.177 ± 0.003°
• β: 89.232 ± 0.003°
• γ: 69.334 ± 0.003°
• Cell volume: 1062.21 ± 0.07 ų
• Cell temperature: 120.05 ± 0.1 K
• Ambient diffraction temperature: 120.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No