Information card for entry 7021304

Structure parameters

• Formula: C74 H92 Ni6 O30
• Calculated formula: C74 H86 Ni6 O30
• SMILES: c1ccc(C2C=C3[O]4[Ni]567(Oc8c3cccc8)[O]3(C)[Ni]89%10([O]%11C(=CC(=[O][Ni]%12%13%14%11[O]%11C(=CC(c%15c(cccc%15)O)=[O][Ni]%15%11([O]%11c%16c(C(=CC(=[O]5)c5c(O)cccc5)[O]6[Ni]3%11([O]%13%15C)([O]%10%14C)[OH]C)cccc%16)([OH]C)[OH]C)c3ccccc3O%12)c3c(O)cccc3)c3ccccc3[O]8[Ni]4([O]=2)([O]79C)([OH]C)[OH]C)[OH]C)c(c1)O.CO.CO.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: 8.578 ± 0.006 Å
• b: 27.265 ± 0.019 Å
• c: 15.964 ± 0.011 Å
• α: 90°
• β: 94.54 ± 0.013°
• γ: 90°
• Cell volume: 3722 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1609
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No