Information card for entry 4111256

Structure parameters

• Formula: C45 H12 Cl1.5 Mn6.75 N51 O20.09
• Calculated formula: C45 H12 Cl1.5 Mn6.75 N51 O20.04
• Title of publication: Hydrogen Storage in a Microporous Metal-Organic Framework with Exposed Mn2+ Coordination Sites
• Authors of publication: Mircea Dincǎ; Anne Dailly; Yun Liu; Craig M. Brown; Dan A. Neumann; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16876 - 16883
• a: 19.1158 ± 0.0011 Å
• b: 19.1158 ± 0.0011 Å
• c: 19.1158 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6985.2 ± 0.7 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2508
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.551
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No