Information card for entry 4111323

Structure parameters

• Formula: C84 H12 Mn4 N36 O15
• Calculated formula: C84 H12 Mn4 N36 O15
• Title of publication: Microporous Metal-Organic Frameworks Incorporating 1,4-Benzeneditetrazolate: Syntheses, Structures, and Hydrogen Storage Properties [J. Am. Chem. Soc.2006,128, 8904-8913].
• Authors of publication: Mircea Dincǎ; Anta F. Yu; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 17153 - 17153
• a: 10.425 ± 0.002 Å
• b: 16.352 ± 0.004 Å
• c: 19.299 ± 0.004 Å
• α: 74.687 ± 0.004°
• β: 82.887 ± 0.005°
• γ: 78.48 ± 0.005°
• Cell volume: 3100.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2074
• Residual factor for significantly intense reflections: 0.1312
• Weighted residual factors for significantly intense reflections: 0.324
• Weighted residual factors for all reflections included in the refinement: 0.366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No