Information card for entry 4319814

Structure parameters

• Formula: C27 H44 Cu N6 Ni O7
• Calculated formula: C27 H40 Cu N6 Ni O7
• SMILES: [Cu]123N(C(=O)C(=O)O2)c2c([N]3=C3C(=[O]1)O[Ni]145(O3)[NH]3C(C[C@H]([NH]1CC[NH]4C(C[C@H]([NH]5CC3)C)(C)C)C)(C)C)cccc2.OC.[Cu]123N(C(=O)C(=O)O2)c2c([N]3=C3C(=[O]1)O[Ni]145(O3)[NH]3C(C[C@@H]([NH]1CC[NH]4C(C[C@@H]([NH]5CC3)C)(C)C)C)(C)C)cccc2.OC
• Title of publication: Oxamato-Bridged Trinuclear NiIICuIINiII Complexes with Irregular Spin State Structures and a Binuclear NiIICuII Complex with an Unusual Supramolecular Structure: Crystal Structure and Magnetic Properties
• Authors of publication: En-Qing Gao; Jin-Kui Tang; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Geng-Lin Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3134 - 3140
• a: 12.159 ± 0.004 Å
• b: 15.21 ± 0.005 Å
• c: 17.271 ± 0.006 Å
• α: 90°
• β: 90.622 ± 0.007°
• γ: 90°
• Cell volume: 3193.9 ± 1.9 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: 0.0832
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No