Information card for entry 1517155

Structure parameters

• Formula: C52 H68 Fe2 N16 Ni O4
• Calculated formula: C52 H68 Fe2 N16 Ni O4
• SMILES: [Ni]123([N]#C[Fe]4([n]5cccc6ccc7ccc[n]4c7c56)(C#N)(C#N)C#N)([N]#C[Fe]4([n]5cccc6ccc7ccc[n]4c7c56)(C#N)(C#N)C#N)[NH]4C(C[C@H]([NH]2CC[NH]1C(C[C@@H]([NH]3CC4)C)(C)C)C)(C)C.OC.OC.OC.OC
• Title of publication: Syntheses, crystal structures and magnetic properties of three cyano-bridged trinuclear clusters based on modified hexacyanometalates building blocksOriginal
• Authors of publication: Hongbo Zhou; Qian Zhang; Yuqi Yang; Yan Xu; Hu Zhou; Xiaoping Shen
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 97 - 103
• a: 10.7448 ± 0.0016 Å
• b: 19.343 ± 0.003 Å
• c: 14.252 ± 0.0016 Å
• α: 90°
• β: 114.446 ± 0.008°
• γ: 90°
• Cell volume: 2696.5 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No