Information card for entry 4319816

Structure parameters

• Formula: C39 H78 Cl2 Cu N10 Ni2 O14
• Calculated formula: C39 H78 Cl2 Cu N10 Ni2 O14
• SMILES: [Cu]123[N](=C4C(O1)=[O][Ni]156(O4)[NH]4C(C[C@@H]([NH]1CC[NH]5C(C[C@@H]([NH]6CC4)C)(C)C)C)(C)C)CCC[N]3=C1O[Ni]345(OC1=[O]2)[NH]1C(C[C@H]([NH]3CC[NH]4C(C[C@H]([NH]5CC1)C)(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]123[N](=C4C(O1)=[O][Ni]156(O4)[NH]4C(C[C@H]([NH]1CC[NH]5C(C[C@H]([NH]6CC4)C)(C)C)C)(C)C)CCC[N]3=C1O[Ni]345(OC1=[O]2)[NH]1C(C[C@@H]([NH]3CC[NH]4C(C[C@@H]([NH]5CC1)C)(C)C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 35.376 ± 0.004 Å
• b: 10.7433 ± 0.0011 Å
• c: 14.3949 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5470.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1458
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No