Information card for entry 7224904

Structure parameters

• Formula: C48 H62 Br12 N26 Ni8 O6
• Calculated formula: C48 H62 Br12 N26 Ni8 O6
• SMILES: c1(cn2[Ni]3456n7cc(c[n]7[Ni]789%10n%11cc(c[n]%11[Ni]%11%12%13%14n%15[n](cc(Br)c%15)[Ni]%15%16(n%17[n](cc(c%17)Br)[Ni]%17%18%19%20[OH]4%15[Ni]4%15([n]2c1)(n1cc(c[n]%181)Br)[OH]1%20[Ni]2([OH]%12%16%17)([n]%12cc(cn%19%12)Br)(n%12[n](cc(Br)c%12)[Ni]1(n1[n]8cc(Br)c1)([OH]694)([OH]%10%142)n1cc(Br)c[n]%151)[n]1n%13cc(Br)c1)([OH]37%11)n1cc(Br)c[n]51)Br)Br)Br.CC[NH+](CC)CC.CC[NH+](CC)CC
• 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: 21.043 ± 0.006 Å
• b: 22.205 ± 0.007 Å
• c: 17.844 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8338 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.173
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No