Information card for entry 7009742

Structure parameters

• Formula: C48 H87 Fe2 N33 Ni3 O6
• Calculated formula: C48 Fe2 N33 Ni3 O6
• SMILES: C1C[NH]2CN(C[NH]3[Ni]42[N]21CN1CN(C2)C[N]4(C1)CC3)C.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.O.O.C1C[NH]2CN(C[NH]3[Ni]42[N]21CN1CN(C[N]4(C1)CC3)C2)C.C1C[NH]2CN(C[NH]3[Ni]42[N]21CN1CN(C[N]4(C1)CC3)C2)C.O.O.O.O
• Title of publication: Reactions between macrocyclic nickel(II) complexes and ferricyanide. Metamagnetic properties of a two-dimensional honeycomb assembly [NiL3]3[Fe(CN)6]2·8H2O (L3 = 3,10-dihydroxyethyl-1,3,6,8,10,12-hexaazacyclotetradecane) †
• Authors of publication: Kou, Hui-Zhong; Bu, Wei-Ming; Gao, Song; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Fan, Yu-Guo; Wang, Geng-Lin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2996
• a: 31.75 ± 0.005 Å
• b: 31.75 ± 0.005 Å
• c: 11.158 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9741 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.0611
• Goodness-of-fit parameter for all reflections: 0.911
• Goodness-of-fit parameter for significantly intense reflections: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No