Information card for entry 4322511

Structure parameters

• Chemical name: [Fe2Cu2(CN)4(bpy)6](PF6)6
• Formula: C70 H66 Cl6 Cu2 F36 Fe2 N20 P6
• Calculated formula: C74 H48 Cl6 Cu2 F36 Fe2 N20 P6
• SMILES: C1[Fe]23(C#[N][Cu]4([N]#C[Fe]56(C#[N][Cu]7([N]#1)([n]1ccccc1c1[n]7cccc1)[N]#CC)([n]1ccccc1c1cccc[n]51)[n]1ccccc1c1[n]6cccc1)([n]1ccccc1c1[n]4cccc1)[N]#CC)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.[C](Cl)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.[C](Cl)(Cl)Cl
• Title of publication: Cyanide-Bridged Iron-Copper Molecular Squares with Doublet and Quintet Spin Ground States
• Authors of publication: Hiroki Oshio; Osamu Tamada; Hironori Onodera; Tasuku Ito; Tadaaki Ikoma; Shozo Tero-Kubota
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5686 - 5689
• a: 14.472 ± 0.009 Å
• b: 15.31 ± 0.006 Å
• c: 12.523 ± 0.005 Å
• α: 102.58 ± 0.03°
• β: 107.19 ± 0.04°
• γ: 75.08 ± 0.04°
• Cell volume: 2531 ± 2 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections: 0.1659
• Weighted residual factors for significantly intense reflections: 0.1368
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No