Information card for entry 4111769

Structure parameters

• Common name: MnDEF
• Formula: C34 H34 Mn3 N2 O14
• Calculated formula: C34 H34 Mn3 N2 O14
• Title of publication: Synthesis, Physical Properties, Multitemperature Crystal Structure, and 20 K Synchrotron X-ray Charge Density of a Magnetic Metal Organic Framework Structure, Mn~3~[C~8~O~4~H~4~]~3~(C~5~H~11~ON)~2~
• Authors of publication: Rasmus D. Poulsen; Anders Bentien; Marie Chevalier; Bo B. Iversen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 9156 - 9166
• a: 19.0977 ± 0.0004 Å
• b: 10.7768 ± 0.0002 Å
• c: 17.3233 ± 0.0004 Å
• α: 90°
• β: 94.45 ± 0.001°
• γ: 90°
• Cell volume: 3554.6 ± 0.13 ų
• Cell temperature: 225 K
• Ambient diffraction temperature: 225 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No