Information card for entry 4503575

Structure parameters

• Formula: C76 H116 N24 Ni8 O74
• Calculated formula: C76 H80 N24 Ni8 O74
• SMILES: c1n2c3C(=[O][Ni]4562n2c[n]7c(c2C(=[O]5)O)C(=O)O[Ni]2587[n]7cn9c(C(=[O][Ni]%10%11%129n9c[n]%13c(c9C(=O)O%11)C(=O)O[Ni]9%11%13([n]1c3C(=[O]9)O)[n]1cn3c(C(=[O][Ni]9%13%143n3c[n]%15c(c3C(=[O]%13)O)C(=[O][Ni]3%13%15([n]%15cn%16c(C(=O)O[Ni]%17%18%16(n%16c[n]%19c(c%16C(=[O]%17)O)C(=[O][Ni]%16%17%19([n]%19cn9c(C(=O)O%14)c%19C(=O)O%16)[n]9cn%10c(C(=[O]%12)O)c9C(=[O]%17)O)O)n9c[n]2c(c9C(=[O]%18)O)C(=[O]8)O)c%15C(=O)O3)[n]2cn4c(C(=[O]6)O)c2C(=[O]%13)O)O)O)c1C(=[O]%11)O)O)c7C(=[O]5)O)O.OCC.O.O.O.O.O.OCC.OCC.OCC.OCC.OCC.OCC.OCC.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: 19.8543 ± 0.0014 Å
• b: 25.4617 ± 0.0014 Å
• c: 28.331 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14322 ± 1.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 69
• Hermann-Mauguin space group symbol: F m m m
• Hall space group symbol: -F 2 2
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No