Information card for entry 7004255

Structure parameters

• Formula: C16 H46 Cl4 Mn4 N4 O11
• Calculated formula: C12 H32 Cl4 Mn4 N4 O8
• SMILES: C1C[NH2][Mn]23456[N]71CC[O]3[Mn]([OH2])([O]4CC[N]13CC[NH2][Mn]453(O2)(O6)[O](CC1)[Mn]([OH2])([O]4CC7)(Cl)Cl)(Cl)Cl
• 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: 23.5608 ± 0.0003 Å
• b: 23.5608 ± 0.0003 Å
• c: 15.5896 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7494.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0486
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1062
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No