Information card for entry 4324504

Structure parameters

• Formula: C50 H94 Cl Cu2 Fe N14 O7
• Calculated formula: C50 H88 Cl Cu2 Fe N14 O7
• SMILES: C(#[N][Cu]123[NH]4[C@@H]5[C@@H]([NH]3CC[C@H]([NH]2[C@H]2[C@H]([NH]1CC[C@@H]4CC)CCCC2)CC)CCCC5)[Fe](C#N)(C#N)(C#N)(C#N)C#N.[O-]Cl(=O)(=O)=O.O.O.O.CC[C@H]1[NH]2[C@H]3[C@@H](CCCC3)[NH]3CC[C@H](CC)[NH]4[Cu]23[NH](CC1)[C@H]1CCCC[C@H]41.CC[C@H]1CC[NH]2[Cu]34[NH]1[C@@H]1[C@H](CCCC1)[NH]4CC[C@@H](CC)[NH]3[C@H]1[C@H]2CCCC1.C(#[N][Cu]123[NH]4CC[C@H](CC)[NH]3[C@@H]3[C@@H]([NH]2CC[C@H]([NH]1[C@H]1[C@H]4CCCC1)CC)CCCC3)[Fe](C#N)(C#N)(C#N)(C#N)C#N.[O-]Cl(=O)(=O)=O.O.O.O
• 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: 10.4644 ± 0.0003 Å
• b: 17.3263 ± 0.0004 Å
• c: 17.7839 ± 0.0004 Å
• α: 69.681 ± 0.001°
• β: 77.474 ± 0.001°
• γ: 89.257 ± 0.001°
• Cell volume: 2944.92 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No