Information card for entry 7025305

Structure parameters

• Common name: work
• Formula: C172 H202 F8 Mn10 N10 O32
• Calculated formula: C172 H202 F8 Mn10 N10 O32
• SMILES: [F]12[Mn]345([F][Mn]6789%10[OH]CC[N]8(CC[O]9[Mn]89([F]%11[Mn]%12%13%141[F]1[Mn]%15%16%172[F]2[Mn]%18%19%20%21([N](CC[OH]%19)(CC[O]%21[Mn]%19%212([F][Mn]2%22%23%24([F][Mn]%251([O]%24CC[N]2(CC[O]%21%22)CC[OH]%23)(OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O](CC[N]%12(CC[OH]%13)CC[OH]%14)[Mn]12%12%11([N](CC[O]%252)(CC[OH]%12)CC[O]91)[O]=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)O8)[O]=C(O%19)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(O%20)C(c1ccccc1)(c1ccccc1)c1ccccc1)CC[O]5%18)[O]4CC[N]%15(CC[OH]%16)CC[OH]%17)([F]7)[O]=C(O%10)C(c1ccccc1)(c1ccccc1)c1ccccc1)CC[O]36)OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.C(C)OCC.C(#N)C.C(#N)C.C(C)OCC
• Title of publication: Supertetrahedral icosanuclear and ring-like decanuclear mixed valent manganese(ii/iii) triethanolamine clusters
• Authors of publication: Langley, Stuart K.; Moubaraki, Boujemaa; Berry, Kevin J.; Murray, Keith S.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4848
• a: 15.0189 ± 0.0003 Å
• b: 16.8546 ± 0.0004 Å
• c: 17.5974 ± 0.0004 Å
• α: 100.053 ± 0.001°
• β: 105.133 ± 0.001°
• γ: 99.439 ± 0.001°
• Cell volume: 4129.87 ± 0.16 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: 0.0922
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No