Information card for entry 7017194

Structure parameters

• Formula: C73 H130 Mn8 N12 Na2 O39
• Calculated formula: C73 H122 Mn8 N12 Na2 O39
• SMILES: [Mn]1234(Oc5ccccc5C(=O)O1)[O]1CC[N]3(CC[O]2[Mn]2356[O]78[Mn]9%10%11%12([O]%13(CC[N]%11(CC8)CC[OH]9)[Mn]89%11(Oc%14ccccc%14C(=O)O8)[O]%12CC[N]%11(CC[O]9[Mn]89%13([N]3%10=N#N)[O]3%10[Mn]%11%121([O]45CC[N]%12(CC%10)CC[OH]%11)([O]1[Mn]453([O]8CC[N]5(CC1)CCO)OC(=O)c1c(O4)cccc1)[N]69=N#N)CCO)[O]1[Mn]347([O]2CC[N]4(CC1)CCO)OC(=O)c1c(O3)cccc1)CCO.[Na+].OC.OC.OC.OC.[Na+].OC.OC.OC.OC.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: 12.8576 ± 0.0003 Å
• b: 14.5491 ± 0.0003 Å
• c: 14.8713 ± 0.0003 Å
• α: 76.25 ± 0.001°
• β: 68.645 ± 0.001°
• γ: 84.759 ± 0.001°
• Cell volume: 2516.64 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No