Information card for entry 4310253

Structure parameters

• Formula: C57 H44 Fe2 Mn N16 O5
• Calculated formula: C57 H38 Fe2 Mn N16 O5
• SMILES: [Fe]12([n]3c(C(=O)N1c1cccc4ccc[n]2c14)cccc3)(C#[N][Mn]12([N]#C[Fe]34([n]5c(C(=O)N3c3cccc6ccc[n]4c36)cccc5)(C#N)C#N)([n]3ccccc3c3[n]1cccc3)[n]1c(c3[n]2cccc3)cccc1)(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: 17.477 ± 0.003 Å
• b: 16.156 ± 0.003 Å
• c: 18.996 ± 0.004 Å
• α: 90 ± 0.001°
• β: 101.699 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 5252.3 ± 1.7 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No