Information card for entry 7116950

Structure parameters

• Formula: C77 H69 Cl5.25 Mn5.5 N13 O16.5
• Calculated formula: C77 H69 Cl5.25 Mn5.5 N13 O16.5
• Title of publication: Probing post-synthetic metallation in metal-organic frameworks: insights from X-ray crystallography.
• Authors of publication: Bloch, Witold M.; Burgun, Alexandre; Doonan, Christian J.; Sumby, Christopher J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 25
• Pages of publication: 5486 - 5489
• a: 12.338 ± 0.003 Å
• b: 33.33 ± 0.007 Å
• c: 25.857 ± 0.005 Å
• α: 90°
• β: 97.45 ± 0.03°
• γ: 90°
• Cell volume: 10543 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1379
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3126
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No