Information card for entry 7006540

Structure parameters

• Common name: (Mn4(bheapH)2(acac)4(MeOH)2).2ClO4
• Formula: C36 H66 Cl2 Mn4 N2 O24
• Calculated formula: C36 H66 Cl2 Mn4 N2 O24
• SMILES: C1[O]2[Mn]34(OC(=CC(=[O]3)C)C)([OH]C)[O]3[Mn]562([N](C1)(C[C@@H](C)[OH]6)CC[O]5[Mn]12(OC(=CC(=[O]1)C)C)([OH]C)[O]1C(C)=CC(=[O][Mn]5671[N](CC[O]25)(C[C@H](C)[OH]7)CC[O]46)C)[O]=C(C=C3C)C.[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: 9.6236 ± 0.0001 Å
• b: 12.8569 ± 0.0002 Å
• c: 20.3485 ± 0.0003 Å
• α: 90°
• β: 102.532 ± 0.001°
• γ: 90°
• Cell volume: 2457.73 ± 0.06 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: 0.06
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No