Information card for entry 4331148

Structure parameters

• Common name: '[Fe^II^{(CN)Fe^III^(saldet)}~6~]Cl~2~.H~2~O
• Formula: C114 H116 Cl2 Fe7 N24 O13
• Calculated formula: C114 H114 Fe7 N24 O12
• SMILES: C1#[N][Fe]2345[N](=Cc6c(cccc6)O3)CC[NH]5CC[N]3=Cc5ccccc5O[Fe]5673[N]#C[Fe]381(C#[N][Fe]19%10([N](=Cc%11c(cccc%11)O9)CC[NH]1CC[N]2=Cc1c(O4)cccc1)[N](CC[NH]6CC[N]5=Cc1c(cccc1)O7)=Cc1ccccc1O%10)C#[N][Fe]1245[N](=Cc6c(cccc6)O4)CC[NH]1CC[N]1=Cc4ccccc4O[Fe]461([N]#C8)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]1=Cc4ccccc4O[Fe]461([N]#C3)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]2=Cc1ccccc1O5
• Title of publication: Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
• Authors of publication: Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12755 - 12767
• a: 23.934 ± 0.003 Å
• b: 23.934 ± 0.003 Å
• c: 23.934 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13710 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No