Information card for entry 4301004

Structure parameters

• Formula: C64 H70 Fe2 N18 Ni O8
• Calculated formula: C64 H70 Fe2 N18 Ni O8
• SMILES: C(#N)[Fe]123(C#[N][Ni]456([NH]7CN(C[NH]4CC[NH]5CN(C[NH]6CC7)CCc4ccccc4)CCc4ccccc4)[N]#C[Fe]456(C#N)[n]7c(C(=O)N4c4c(N5C(=O)c5cccc[n]65)cccc4)cccc7)[n]4c(C(=O)N1c1c(N2C(=O)c2cccc[n]32)cccc1)cccc4.O.O.O.O
• Title of publication: [Fe(bpb)(CN)2]- as a Versatile Building Block for the Design of Novel Low-Dimensional Heterobimetallic Systems: Synthesis, Crystal Structures, and Magnetic Properties of Cyano-Bridged FeIII-NiII Complexes [(bpb)2-= 1,2-Bis(pyridine-2-carboxamido)benzenate]
• Authors of publication: Zhong-Hai Ni; Hui-Zhong Kou; Yi-Hua Zhao; Lei Zheng; Ru-Ji Wang; Ai-Li Cui; Osamu Sato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2050 - 2059
• a: 14.181 ± 0.002 Å
• b: 10.49 ± 0.002 Å
• c: 24.058 ± 0.005 Å
• α: 90°
• β: 104.203 ± 0.014°
• γ: 90°
• Cell volume: 3469.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1359
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No