Information card for entry 7006539

Structure parameters

• Formula: C34 H66 Cl2 Mn4 N2 O24
• Calculated formula: C34 H66 Cl2 Mn4 N2 O24
• SMILES: C[OH][Mn]123([O]=C(C)C=C(O1)C)[O]1CC[N]45CC[O]([Mn]67([OH]C)([O]=C(C)C=C(C)O6)[O]6C(C)=CC(=[O][Mn]89%106[N](CC[O]78)(CC[O]39)CC[OH]%10)C)[Mn]315([O]2C(C)=CC(=[O]3)C)[OH]CC4.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 9.57 ± 0.002 Å
• b: 12.636 ± 0.003 Å
• c: 20.096 ± 0.004 Å
• α: 90°
• β: 101.6 ± 0.03°
• γ: 90°
• Cell volume: 2380.5 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No