Information card for entry 7114234

Structure parameters

• Formula: C206 H184 Cl4 N4 Na2 Ni8 O45
• Calculated formula: C194 H158 Cl4 N4 Na2 Ni8 O38
• SMILES: [Ni]12345[O]6[Ni]789%10[O]%11[Ni]6([O]2C=[O][Ni]26%12%13[O]%14[Ni]%15%16%17([O]%18[Ni]%19%20([O]%16[Ni]%16%21%22([O]([Na]%23([O](=C[O]%20%16)[Na]([O]7=C[O]1[Ni]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: 28.295 ± 0.006 Å
• b: 17.718 ± 0.004 Å
• c: 39.725 ± 0.006 Å
• α: 90°
• β: 101.317 ± 0.018°
• γ: 90°
• Cell volume: 19528 ± 7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.1577
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No