Information card for entry 7052312

Structure parameters

• Formula: C52 H62 Cr2 Cu N18 O8
• Calculated formula: C52 H62 Cr2 Cu N18 O8
• SMILES: C1[NH]2CN(C[NH]3[Cu]42([N]#C[Cr]256(C#N)[n]7c(C(=O)N6c6c(N5C(=O)c5[n]2cccc5)cccc6)cccc7)([NH]([C@@H]1C)CN(C)C[NH]4C[C@@H]3C)[N]#C[Cr]123(C#N)[n]4c(C(=O)N3c3c(N2C(=O)c2[n]1cccc2)cccc3)cccc4)C.O.O.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: 15.969 ± 0.004 Å
• b: 13.5984 ± 0.0015 Å
• c: 13.4235 ± 0.0011 Å
• α: 90°
• β: 90.115 ± 0.012°
• γ: 90°
• Cell volume: 2914.9 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1571
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No