Information card for entry 4330702

Structure parameters

• Common name: [Ni(N4)(DMF)-OH-Cu](ClO4)
• Formula: C36 H49 Cl Cu N8 Ni O8
• Calculated formula: C36 H49 Cl Cu N8 Ni O8
• SMILES: [Cu]123[OH][Ni]45([O]=CN(C)C)N6C(=O)c7[n]4c(ccc7)C(=O)N5c4cccc(c4)CN4CCC[N]1(C)CC[N]2(CCC[N]3(CC4)C)Cc1cccc6c1.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: 12.586 ± 0.004 Å
• b: 12.796 ± 0.005 Å
• c: 23.054 ± 0.007 Å
• α: 90°
• β: 94.04 ± 0.006°
• γ: 90°
• Cell volume: 3704 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No