Information card for entry 7113413

Structure parameters

• Formula: C131 H214.8 Br9.2 Mn19 N6 O71.8
• Calculated formula: C120 H138.8 Br9.2004 Mn19 N6 O60.8002
• Title of publication: All-round robustness of the Mn19 coordination cluster system: experimental validation of a theoretical prediction
• Authors of publication: Ayuk M. Ako; Yanhua Lan; Oliver Hampe; Eduard Cremades; Eliseo Ruiz; Christopher E. Anson; Annie K. Powell
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5847
• a: 21.217 ± 0.003 Å
• b: 21.217 ± 0.003 Å
• c: 35.704 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13919 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No