Information card for entry 7017198

Structure parameters

• Formula: C73 H122 Mn8 N12 Na2 O39
• Calculated formula: C66 H102 Mn8 N12 Na2 O32
• SMILES: c12ccccc1C(=O)[O]([Na]134[OH]C)[Mn]567(O2)[N]2(CCO)CC[O]5[Mn]589%10%11[N]%12(=N#N)[Mn]%13%14%15([O]36CC2)[O]12CC[N]1(CCO)CC[O]3[Mn]6%16%17%18%19[N]%14(=N#N)[Mn]%14%20%12([O]%12%21CC[N]%22(CCO)CC[O]%16[Mn]%16%12%22(Oc%12ccccc%12C(=O)[O]%16[Na]%12%16%21[OH]C)[O]%18%20CC[N]6(CC[O]%15%17[Mn]1236[O]4C(=O)c1c(cccc1)O6)CC[OH]%19)[O]%10(CC[N]5(CC[O]7%11%13)CC[OH]8)[Mn]123([N](CC[O]%12%141)(CC[O]93)CCO)[O]%16C(=O)c1c(cccc1)O2
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No