Information card for entry 7224905

Structure parameters

• Formula: C36 H30 I12 N24 Ni8 O6
• Calculated formula: C36 H30 I12 N24 Ni8 O6
• SMILES: c1c(I)c[n]2n1[Ni]1345[OH]67[Ni]89%102n2cc(c[n]2[Ni]2%11%126n6cc(c[n]6[Ni]6%13%14%15n%16cc(c[n]%16[Ni]%16%17%18%19n%20cc(c[n]%20[Ni]%20%21(n%22cc(c[n]1%22)I)(n1cc(I)c[n]1[Ni]([n]1n8cc(I)c1)([OH]6%17%20)([OH]9%11%13)([OH]4%10%21)n1cc(I)c[n]%151)[OH]3%18[Ni]7([n]1n%16cc(I)c1)([OH]%12%14%19)([n]1n2cc(I)c1)n1cc(I)c[n]51)I)I)I)I
• Title of publication: Octanuclear Ni(ii) cubes based on halogen-substituted pyrazolates: synthesis, structure, electrochemistry and magnetism
• Authors of publication: Wang, Zhi; Jagličić, Zvonko; Han, Lu-Lu; Zhuang, Gui-Lin; Luo, Geng-Geng; Zeng, Su-Yuan; Tung, Chen-Ho; Sun, Di
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3462
• a: 11.998 ± 0.007 Å
• b: 26.923 ± 0.016 Å
• c: 19.114 ± 0.009 Å
• α: 90°
• β: 116.81 ± 0.03°
• γ: 90°
• Cell volume: 5511 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1724
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.71
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No