Information card for entry 7038413

Structure parameters

• Formula: C75 H66 Cl0.8 Fe0.95 Mn2.45 N12 O13.2
• Calculated formula: C75 H66 Cl0.8 Fe0.95 Mn2.45 N12 O13.2
• Title of publication: Site-specific metal and ligand substitutions in a microporous Mn(2+)-based metal-organic framework.
• Authors of publication: Huxley, Michael; Coghlan, Campbell J.; Burgun, Alexandre; Tarzia, Andrew; Sumida, Kenji; Sumby, Christopher J.; Doonan, Christian J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4431 - 4438
• a: 12.345 ± 0.003 Å
• b: 33.257 ± 0.007 Å
• c: 12.934 ± 0.003 Å
• α: 90°
• β: 96.66 ± 0.03°
• γ: 90°
• Cell volume: 5274 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.2907
• Weighted residual factors for all reflections included in the refinement: 0.2994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No