Information card for entry 4503576

Structure parameters

• Formula: C60 H160 K20 N24 Ni8 O122
• Calculated formula: C60 H12 K20 N24 Ni8 O122
• SMILES: c12c3C(=O)O[Ni]4567[n]3cn2[Ni]238([n]9c(c%10n(c9)[Ni]9%11%12([n]%13c(c%14n(c%13)[Ni]%13%15([n]%16c(c(C(=O)O6)n4c%16)C(=O)O%13)(OC%14=O)n4c(C(=O)O%15)c6C(=O)O[Ni]%13%14%15([n]%16c(c%17n(c%16)[Ni]%16%18([n]%19c(c%20C(=O)O[Ni]%21%22([n]%23c(c%24C(=O)O[Ni]%25%26(n%24c%23)([n]%23c(c(n%13c%23)C(=O)O%15)C(=O)O%25)[n]%13cn5c(C(=O)O7)c%13C(=O)O%26)C(=O)O%21)(n%20c%19)[n]5c(c(C(=O)O8)n2c5)C(=O)O%22)C(=O)O%16)(OC%17=O)[n]2c(c(C(=O)O%12)n9c2)C(=O)O%18)C(=O)O%14)[n]6c4)C(=O)O%11)OC%10=O)C(=O)O3)OC1=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Cubic Metal−Organic Polyhedrons of Nickel(II) Imidazoledicarboxylate Depositing Protons or Alkali Metal Ions
• Authors of publication: Xu, Qiang; Zou, Ru-Qiang; Zhong, Rui-Qin; Kachi-Terajima, Chihiro; Takamizawa, Satoshi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2458
• a: 30.47 ± 0.002 Å
• b: 17.22 ± 0.0018 Å
• c: 32.78 ± 0.002 Å
• α: 90°
• β: 114.55 ± 0.002°
• γ: 90°
• Cell volume: 15645 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2042
• Residual factor for significantly intense reflections: 0.1772
• Weighted residual factors for significantly intense reflections: 0.5427
• Weighted residual factors for all reflections included in the refinement: 0.6125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No