Information card for entry 7025920

Structure parameters

• Formula: C104 H72 B4 F16 Mn6 N16 O16
• Calculated formula: C104 H72 B4 F16 Mn6 N16 O16
• SMILES: [B](F)(F)(F)[F-].c1cccc2C3=CC(c4ncccc4)=[O][Mn]45678[O]3[Mn]39%10([n]12)[n]1c(C2=[O]5[Mn]5%11%12%13([n]%14ccccc%14C%14=CC%15=[O]%16[Mn]%17%18%19([n]%20ccccc%20C(=CC(=[O]8%12)c8[n]3cccc8)[O]%11%18)([O]3C(c8cccc[n]8[Mn]8%113([n]3c%15cccc3)[n]3c(C%12=[O]%19[Mn]%15%18%16([O]4C(=C2)c2cccc[n]%152)([n]2ccccc2C([O]8%18)=CC(=[O]%11)c2ncccc2)[O]7C(=C%12)c2[n]6cccc2)cccc3)=CC(c2ncccc2)=[O]%17)[O]5%14)[n]2ccccc2C([O]9%13)=CC(=[O]%10)c2ncccc2)cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and characterization of homo- and heterovalent tetra- hexa- hepta- and decanuclear manganese clusters using pyridyl functionalized beta-diketone, carboxylate and triethanolamine ligands.
• Authors of publication: Langley, Stuart K.; Chilton, Nicholas F.; Massi, Massimiliano; Moubaraki, Boujemaa; Berry, Kevin J.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7236 - 7249
• a: 29.3102 ± 0.0004 Å
• b: 29.3102 ± 0.0004 Å
• c: 15.2712 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13119.3 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2254
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No