Information card for entry 7114235

Structure parameters

• Formula: C203 H177.5 Cl4 Co8 N4 Na2 O43.25
• Calculated formula: C194 H158 Cl4 Co8 N4 Na2 O38
• SMILES: [Co]12345[O]6[Co]789%10[O]%11[Co]6([O]2C=[O][Co]26%12%13[O]%14[Co]%15%16%17([O]%18[Co]%19%20([O]%16[Co]%16%21%22([O]([Na]%23([O](=C[O]%20%16)[Na]([O]7=C[O]1[Co]1([O]=C%18)([O]=C(O4)C(c4ccccc4)(c4ccccc4)c4ccccc4)([O]6%15c4[n]1c(ccc4)Cl)[O]5%13c1[n]%12c(ccc1)Cl)([O]%23=C%11)([O]%10(=[O]9)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(C)OCC)([O]%21C(=[O]%22)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=C(C)OCC)=C%14)[O]=C(O%19)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(O%17)C(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1[nH+]c(ccc1)Cl)[O]=C(O2)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(O8)C(c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]3)C(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1[nH+]c(ccc1)Cl
• Title of publication: Octanuclear cobalt and nickel cages featuring formate ligands
• Authors of publication: Cadiou, Cyril; Coxall, Robert A.; Graham, Alasdair; Harrison, Andrew; Helliwell, Madeleine; Parsons, Simon; Winpenny, Richard E. P.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 1106
• a: 28.29 ± 0.05 Å
• b: 17.63 ± 0.01 Å
• c: 39.81 ± 0.05 Å
• α: 90°
• β: 101.31 ± 0.08°
• γ: 90°
• Cell volume: 19470 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No