Information card for entry 7021306

Structure parameters

• Formula: C74 H92 Co2 Ni4 O30
• Calculated formula: C74 H86 Co2 Ni4 O30
• SMILES: c1(ccccc1C1C=C2[O]3[Co]4([O]=1)([O]1[Ni]567([O]8C(c9ccccc19)=CC(=[O][Ni]19%108[O]8C(=CC(c%11c(cccc%11)O)=[O][Co]%118([O]8c%12c(C%13[O]%14[Ni]8([O]6(C)[Ni]3%14(Oc3c2cccc3)([O]=C(C=%13)c2c(O)cccc2)[O]45C)([O]9%11C)([O]7%10C)[OH]C)cccc%12)([OH]C)[OH]C)c2ccccc2O1)c1c(O)cccc1)[OH]C)([OH]C)[OH]C)O.CO.OC.CO.CO
• Title of publication: Stepwise replacement of nickel with cobalt ions in a [Ni6] cluster.
• Authors of publication: Newton, Graham N.; Sato, Hiroki; Shiga, Takuya; Oshio, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6701 - 6704
• a: 8.4933 ± 0.0011 Å
• b: 27.255 ± 0.003 Å
• c: 16.116 ± 0.002 Å
• α: 90°
• β: 94.75 ± 0.002°
• γ: 90°
• Cell volume: 3717.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No