Information card for entry 4307960

Structure parameters

• Formula: C60 H116 Cl4 Cu2 N20 Ni4 O34
• Calculated formula: C60 H88 Cl4 Cu2 N20 Ni4 O34
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH]12CCC[NH]3CC[NH]4CCC[NH](CC1)[Ni]1234[O]=C2C(=[O][Cu]34N(c5cccc([N]6[Cu]7([O]=C8C6=[O][Ni]69%10(O8)[NH]8CCC[NH]9CC[NH]6CCC[NH]%10CC8)N(c6cc(ccc6)N24)C(=O)C(=O)O7)c5)C2C(=[O][Ni]456([NH]7CC[NH]5CCC[NH]6CC[NH]4CCC7)[O]=2)O3)O1.C1CC[NH]2CC[NH]3CCC[NH]4CC[NH]1[Ni]234.O.O.O.O.O.O
• Title of publication: Molecular-Programmed Self-Assembly of Homo- and Heterometallic Penta- and Hexanuclear Coordination Compounds: Synthesis, Crystal Structures, and Magnetic Properties of Ladder-Type CuII2MIIx (M = Cu, Ni;x= 3, 4) Oxamato Complexes with CuII2 Metallacyclophane Cores
• Authors of publication: Emilio Pardo; Rafael Ruiz-García; Francesc Lloret; Miguel Julve; Joan Cano; Jorge Pasán; Catalina Ruiz-Pérez; Yasmine Filali; Lise-Marie Chamoreau; Yves Journaux
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4504 - 4514
• a: 16.8431 ± 0.0017 Å
• b: 17.2353 ± 0.0019 Å
• c: 31.392 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9113 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No