Information card for entry 4117208

Structure parameters

• Formula: C153.12 H214.32 Cl4 N4 Na6 Ni16 O97.04
• Calculated formula: C153.12 H212.32 Cl4 N4 Na6 Ni16 O97.6
• SMILES: [Ni]12345[O]=C6[O]78[Na]9%10%11%12[O]=C%13c%14c(cccc%14)C%14=[O][Ni]%15%16([O]%17[Ni]%18([n]%19c(cccc%19O%18)Cl)([O]4%16C)([O]5([Ni]([O]=C4c5c(cccc5)C5[O]%16%18[Na]%19%20%21%22[O]%23%24C(=[O]%19)c%19c(cccc%19)C%19=[O][Ni]%25%26([O]%27[Ni]%28%29([n]%30c(cccc%30O%28)Cl)([O]%26([Ni]%26%28%30([O](C(c%31c6cccc%31)=[O][Ni]([O]=C%27c6c(cccc6)C(=O)[O-])([O]%25%28C)([O]%29%30C)([OH]C)[OH]C)[Na]8%18%24([O]%19%26)[O]6%12[Na]8%12%18%23[O]%19%10C%10c%23c(cccc%23)C%23[O]%24[Na]%25%26%27%19[O]9%13[Na]7%16([O]14)([O]2%14)[O]%21%27C(=[O]%22)c1c(cccc1)C1=[O][Ni]24([O]7[Ni]9%13([n]%14c(cccc%14O9)Cl)([O]4([Ni]4%24(OC(=[O]%208%25)c8c(cccc8)C8[O]%12[Ni]9%12%14([O]=%10)[O]%18C(c%10c(cccc%10)C6=[O]%11)=[O][Ni]6%10([O]%11[Ni]%16([n]%18c(cccc%18O%16)Cl)([O]%12%10C)([O]%14[Ni]([O]=8)([O]=C%11c8c(cccc8)C(=O)[O-])([O]96C)([OH]C)[OH]C)[OH]C)([OH]C)[OH]C)([O]%261)[O]2([Ni]([O]=%23)([O]=C7c1c(cccc1)C(=O)[O-])([O]%134)([OH]C)[OH]C)C)C)[OH]C)([OH]C)[OH]C)[O]=5)C)[OH]C)([OH]C)[OH]C)([O]=C%17c1c(cccc1)C(=O)[O-])([O]3%15C)([OH]C)[OH]C)C)[OH]C)([OH]C)[OH]C.OC.OC.OC.O.OC.OC.OC.OC.OC.OC.OC.O.O.O
• Title of publication: Four Cubes and An Octahedron: A Nickel-Sodium Supracage Assembly
• Authors of publication: Brechin, Euan K.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Journal issue: 45
• Pages of publication: 11293 - 11294
• a: 29.999 ± 0.016 Å
• b: 13.163 ± 0.009 Å
• c: 30.994 ± 0.025 Å
• α: 90°
• β: 108.83 ± 0.04°
• γ: 90°
• Cell volume: 11584 ± 14 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1617
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections: 0.3282
• Weighted residual factors for significantly intense reflections: 0.2267
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No