Information card for entry 4001788

Structure parameters

• Formula: C41 H12 Cl Fe Mn7 N48 O5
• Calculated formula: C18 H6 Cl0.75 Fe0.09 Mn2.91 N24 O3
• Title of publication: Quantification of Site-Specific Cation Exchange in Metal‒Organic Frameworks Using Multi-Wavelength Anomalous X-ray Dispersion
• Authors of publication: Brozek, Carl K.; Cozzolino, Anthony F.; Teat, Simon J.; Chen, Yu-Sheng; Dincă, Mircea
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 2998
• a: 19.0218 ± 0.0005 Å
• b: 19.0218 ± 0.0005 Å
• c: 19.0218 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6882.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1485
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.3635
• Weighted residual factors for all reflections included in the refinement: 0.3865
• Goodness-of-fit parameter for all reflections included in the refinement: 3.309
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No