Information card for entry 4310254

Structure parameters

• Formula: C61 H44 Fe2 Mn N16 O5
• Calculated formula: C61 H36 Fe2 Mn N16 O5
• SMILES: [Mn]12([N]#C[Fe]34(N(c5c6[n]3cccc6ccc5)C(=O)c3[n]4cccc3)(C#N)C#N)([n]3c4c5[n]1cccc5ccc4ccc3)([n]1c3c4[n]2cccc4ccc3ccc1)[N]#C[Fe]12(N(c3c4[n]2cccc4ccc3)C(=O)c2[n]1cccc2)(C#N)C#N.O.OC.O
• Title of publication: mer-[Fe(pcq)(CN)3]-: A Novel Cyanide-Containing Building Block and Its Application to Assembling Cyanide-Bridged Trinuclear FeIII2MnII Complexes [pcq-= 8-(Pyridine-2-carboxamido)quinoline Anion]
• Authors of publication: Zhong-Hai Ni; Hui-Zhong Kou; Li-Fang Zhang; Wei-Wei Ni; Yun-Bo Jiang; Ai-Li Cui; Joan Ribas; Osamu Sato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9631 - 9633
• a: 19.388 ± 0.004 Å
• b: 16.273 ± 0.003 Å
• c: 17.849 ± 0.004 Å
• α: 90°
• β: 104.58 ± 0.03°
• γ: 90°
• Cell volume: 5450 ± 2 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: 0.1216
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No