Information card for entry 7004254

Structure parameters

• Formula: C24 H64 Br4 Mn4 N4 O12
• Calculated formula: C24 H64 Br4 Mn4 N4 O12
• SMILES: Br[Mn]1([OH]CC)([O]2CC[N]34[Mn]5678([O](CC4)[Mn](Br)([OH]CC)([OH]CC)([OH]CC)[O]8CC[N]48[Mn]27(O5)(O6)([NH2]CC4)[O]1CC8)[NH2]CC3)([OH]CC)[OH]CC.[Br-].[Br-]
• Title of publication: Rare tetranuclear mixed-valent [MnII2MnIV2] clusters as building blocks for extended networks
• Authors of publication: Karotsis, Georgios; Jones, Leigh F.; Papaefstathiou, Giannis S.; Collins, Anna; Parsons, Simon; Nguyen, Tuyen D.; Evangelisti, Marco; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4917 - 4925
• a: 13.6721 ± 0.0003 Å
• b: 9.113 ± 0.0002 Å
• c: 17.2367 ± 0.0004 Å
• α: 90°
• β: 99.485 ± 0.002°
• γ: 90°
• Cell volume: 2118.23 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7442
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No