Information card for entry 7006538

Structure parameters

• Formula: C52 H65 Mn4 N3 O18
• Calculated formula: C52 H65 Mn4 N3 O18
• SMILES: [Mn]1234([O]=C(C)CC(=[O]1)C)OC(=[O][Mn]1567[N](CC[O]21)(CC[O]15[Mn]2589([N](CC[O]472)(CC[OH]5)CC[O]8[Mn]21(OC(=[O]6)c1ccccc1)([O]=C(O9)c1ccccc1)[O]=C(C)CC(=[O]2)C)[O]3C(=O)c1ccccc1)CCO)c1ccccc1.N#CC
• Title of publication: New mixed-valence MnII2MnIII2 clusters exhibiting an unprecedented MnII/III oxidation state distribution in their magnetically coupled cores.
• Authors of publication: Wittick, Lisa M.; Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Spiccia, Leone; Berry, Kevin J.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 12
• Pages of publication: 1534 - 1543
• a: 18.531 ± 0.004 Å
• b: 13.406 ± 0.003 Å
• c: 22.257 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5529 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No