Information card for entry 7052313

Structure parameters

• Formula: C46 H48 Cu Fe2 N16 O6
• Calculated formula: C46 H44 Cu Fe2 N16 O6
• SMILES: C(#N)[Fe]123(N(C(=[O][Cu]45([NH2]CCC[NH2]4)([NH2]CCC[NH2]5)[O]=C4c5[n](cccc5)[Fe]56(C#N)(C#N)N4c4ccccc4N6C(=O)c4[n]5cccc4)c4[n]1cccc4)c1ccccc1N3C(=O)c1[n]2cccc1)C#N.O.O
• Title of publication: Heterometallic trinuclear CuIIMIII2 (M = Fe or Cr) complexes with novel bridges and unusual magnetic properties
• Authors of publication: Zhang, Bing; Ni, Zhong-Hai; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 1327
• a: 10.761 ± 0.002 Å
• b: 15.6358 ± 0.0019 Å
• c: 14.1161 ± 0.0018 Å
• α: 90°
• β: 94.63 ± 0.012°
• γ: 90°
• Cell volume: 2367.4 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No