Information card for entry 7705180

Structure parameters

• Common name: [[Cu(dimer-ligand)](Me4N) (Et2O)1.5 (H2O)0.5
• Chemical name: The data used for structure solution was derived from a poor quality crystal. Many atoms were treated as disordered model with their occupancies refined freely. The final refinement of structure model gave the occupancies of main structure and Me4N cation as 0.59 and 0.41. The two Et2O molecules were treated as disordered models with occupancies of 0.59/0.41 and 0.52/0.48,respectively. The bond lengths, bond angles and the temperature factors of those disordered atoms were restrained by using commands of DFIX and DELU & SIMU, except for the disordered copper ion which was refined freely. The hydrogen atoms were added geometrically except for those for water molecule on which the two hydrogen atoms were added from Fourier Maps and set to point to the hydrogen acceptors of oxygen and nitrogen atoms on the ligand.
• Formula: C58 H74 Cu N7 O4
• Calculated formula: C58 H74 Cu N7 O4
• Title of publication: Copper(II)-hydroxide facilitated C-C bond formation: the carboxamido pyridine system <i>versus</i> the methylimino pyridine system.
• Authors of publication: Li, Yinghua; Fan, Weibin; Zhang, Zilong; Xie, Xingkun; Xiang, Shiqun; Huang, Deguang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 12189 - 12196
• a: 12.7226 ± 0.0011 Å
• b: 15.0739 ± 0.0014 Å
• c: 16.6986 ± 0.0015 Å
• α: 82.653 ± 0.004°
• β: 68.845 ± 0.003°
• γ: 68.25 ± 0.003°
• Cell volume: 2773.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No