Information card for entry 7114231

Structure parameters

• Formula: C185 H186 N8 Ni10 O37.5
• Calculated formula: C170 H152 N8 Ni10 O30
• SMILES: [Ni]12345[O]6[Ni]789([O]=C(O[Ni]%10%11%126[O]4[Ni]46([O]=C(O%10)C(c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)([O]%10([Ni]%13%14([O]2[Ni]2%15%10([O]3[Ni]3%10([O]=C(O2)C(c2ccccc2)(c2ccccc2)c2ccccc2)([O]2%15[Ni]%15%16([O]1[Ni]1%17([O]5[Ni]5([O]=C(O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]7%17c1[n]8c(ccc1)C)(Oc1nc(ccc1)C)[O]9%12c1[n]5c(ccc1)C)([O]=C(O%15)C(c1ccccc1)(c1ccccc1)c1ccccc1)[O]3%16c1[n]%10c(ccc1)C)([n]1c2cccc1C)[OH]C)[OH2])[O]=C(O%13)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]%116c1[n]%14c(ccc1)C)Oc1nc(ccc1)C)c1[n]4c(ccc1)C)[OH]C)C(c1ccccc1)(c1ccccc1)c1ccccc1)[OH2]
• 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: 29.828 ± 0.013 Å
• b: 18.635 ± 0.008 Å
• c: 31.48 ± 0.013 Å
• α: 90°
• β: 93.6 ± 0.05°
• γ: 90°
• Cell volume: 17463 ± 13 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No