Information card for entry 4330701

Structure parameters

• Common name: [Ni(N4)(DMF)2-OH-Cu](ClO4)
• Formula: C39 H56 Cl Cu N9 Ni O9
• Calculated formula: C39 H56 Cl Cu N9 Ni O9
• SMILES: [Cu]123[OH][Ni]45(N6C(=O)c7[n]4c(ccc7)C(=O)N5c4cccc(c4)CN4CC[N]1(C)CCC[N]2(CC[N]3(CCC4)C)Cc1cccc6c1)([O]=CN(C)C)[O]=CN(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features
• Authors of publication: Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11017 - 11029
• a: 18.272 ± 0.002 Å
• b: 11.5911 ± 0.0013 Å
• c: 20.991 ± 0.002 Å
• α: 90°
• β: 108.935 ± 0.002°
• γ: 90°
• Cell volume: 4205.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1095
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No