Information card for entry 4304412

Structure parameters

• Formula: C684 H967 Cl6 Mn27 N335 O135
• Calculated formula: C456.24 H192 Cl6 Mn24 N240 O42
• Title of publication: Expanded Sodalite-Type Metal-Organic Frameworks: Increased Stability and H2 Adsorption through Ligand-Directed Catenation
• Authors of publication: Mircea Dincǎ; Anne Dailly; Charlene Tsay; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11 - 13
• a: 29.135 ± 0.002 Å
• b: 29.135 ± 0.002 Å
• c: 29.135 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24731 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.1963
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.3748
• Weighted residual factors for all reflections included in the refinement: 0.3889
• Goodness-of-fit parameter for all reflections included in the refinement: 5.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No