Information card for entry 7017193

Structure parameters

• Formula: C74 H134 Mn8 N12 Na2 O40
• Calculated formula: C74 H134 Mn8 N12 Na2 O40
• SMILES: c12ccccc1C(=O)[O]1[Mn]345([N]6(CC[O]3[Mn]3[O]7[Mn]89%10(Oc%11ccccc%11C(=O)[O]8[Na]8%11%12([OH]C)[OH]C)[N](CC[O]8%10[Mn]8%10%13%14[N](=N#N)[Mn]%15%16([O]4(CC6)[Na]41([O]1%15CC[N]6([Mn]%15%171(Oc1ccccc1C(=O)[O]4%15)[O]([Mn]1[O]4[Mn]%15%18([N](CC4)(CC[O]%10%18%11)CCO)(Oc4ccccc4C(=O)[O]%15%12)[O]%13CCN(CCO)CC[O]%16%171)CC6)CCO)([OH]C)[OH]C)([N]8=N#N)[O]5CCN(CCO)CC[O]39%14)(CC7)CCO)CCO)O2.OC.OC.CO.CO.CO.OC
• Title of publication: Self-assembled decanuclear Na(I)(2)Mn(II)(4)Mn(III)(4) complexes: from discrete clusters to 1-D and 2-D structures, with the Mn(II)(4)Mn(III)(4) unit displaying a large spin ground state and probable SMM behaviour.
• Authors of publication: Langley, Stuart K.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12201 - 12209
• a: 17.813 ± 0.004 Å
• b: 12.949 ± 0.003 Å
• c: 23.397 ± 0.005 Å
• α: 90°
• β: 100.75 ± 0.03°
• γ: 90°
• Cell volume: 5302 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71123 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No