Information card for entry 4324503

Structure parameters

• Formula: C72 H120 Cu3 Fe2 N24
• Calculated formula: C72 H120 Cu3 Fe2 N24
• SMILES: C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N.C1C[C@H]2[NH]3CC[C@@H]([NH]4[Cu]53[NH]([C@H]3CCCC[C@H]43)CC[C@H]([NH]5[C@@H]2CC1)C)C.[NH]12CC[C@@H](C)[NH]3[Cu]42[NH](CC[C@H](C)[NH]4[C@@H]2[C@@H]1CCCC2)[C@@H]1CCCC[C@@H]31.C1[C@H]2[NH]3[C@H](C)CC[NH]4[Cu]53[NH]([C@H]3CCCC[C@H]43)[C@H](CC[NH]5[C@@H]2CCC1)C.C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N
• Title of publication: Cyano-Bridged Pentanuclear and Honeycomblike MIIICuII (M = Fe, Cr) Bimetallic Assemblies: Structural Variations Modulated by Side Groups of Macrocyclic Ligands and Magnetic Properties
• Authors of publication: Jeong Hak Lim; Jung Hee Yoon; Sang Yup Choi; Dae Won Ryu; Eui Kwan Koh; Chang Seop Hong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1749 - 1757
• a: 9.8567 ± 0.0003 Å
• b: 16.1182 ± 0.0005 Å
• c: 17.143 ± 0.0005 Å
• α: 64.346 ± 0.001°
• β: 74.728 ± 0.001°
• γ: 83.207 ± 0.001°
• Cell volume: 2368.35 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No