Information card for entry 7017195

Structure parameters

• Formula: C72 H111 Mn8 N12 Na2 O35
• Calculated formula: C66 H100 Mn8 N12 Na2 O32
• SMILES: [Mn]1234(Oc5ccccc5C(=O)O1)[N]1(CC[O]2[Mn]25678[N]9([Mn]%10%11%12([N]%13([Mn]%14%15%16%17%18[N](CC[O]%10%14[Mn]%10%14%19([N](CC[O]%11%10)(CC[O]%17%14)CCO)OC(=O)c%10c(O%19)cccc%10)(CC[O]%10%15[Mn]%11%14%15(Oc%17ccccc%17C(=O)O%11)[N](CC[O]%18%14)(CC[O]%15[Mn]%119%13%10[O]5([Mn]59%10([N](CC[O]%115)(CC[O]89)CCO)OC(=O)c5c(O%10)cccc5)CC[N]2(CC[O]46%12)CC[OH]7)CCO)CC[OH]%16)=N#N)[O]3CC1)=N#N)CCO.[Na+].OC.[Na+].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: 25.8728 ± 0.0006 Å
• b: 24.3303 ± 0.0005 Å
• c: 16.0384 ± 0.0004 Å
• α: 90°
• β: 100.286 ± 0.001°
• γ: 90°
• Cell volume: 9933.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No