Information card for entry 7112100

Structure parameters

• Formula: C84 H108 Cl Mn6 N6 Na O24
• Calculated formula: C84 H108 Cl1.0002 Mn6 N6 Na O24
• SMILES: CC(c1cc(cc2c1O[Mn]1345[N]6(C2)CC[O]1[Mn]1278[O]9%10[Na]%11%12%13%14[O]3(CC6)[Mn]36%15%16[O]%17CC[N]%18%19Cc%20cc(cc(C(C)=O)c%20O[Mn]%20%17%19([O]%11(CC%18)[Mn]%11%17%18%19[O]%21CC[N]%22(Cc%23cc(cc(C(C)=O)c%23O[Mn]%10%21%22([O]%12%19CC[N]%11(Cc%10cc(cc(C(C)=O)c%10O%17)C)CC[O]%20%18)[O]7CC[N]1(Cc1cc(cc(C(C)=O)c1O2)C)CC[O]48%13)C)CC9)[O]%14%16CC[N]3(Cc1cc(cc(C(C)=O)c1O6)C)CC[O]5%15)C)C)=O.[Cl-]
• Title of publication: 'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation
• Authors of publication: Brechin, Euan K.; Sanz, Sergio; Frost, Jamie M.; Lusby, Paul J.; Piligkos, Stergios; Pitak, Mateusz B.; Coles, Simon J.
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3310
• a: 36.229 ± 0.015 Å
• b: 36.229 ± 0.015 Å
• c: 36.229 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 47552 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.1499
• Residual factor for significantly intense reflections: 0.1311
• Weighted residual factors for significantly intense reflections: 0.3372
• Weighted residual factors for all reflections included in the refinement: 0.3523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No