Information card for entry 4317258

Structure parameters

• Chemical name: Hexakis[3{5}-(pyrid-2-yl)-5{3}-(tertbutyl)pyrazolido]tetrahydroxo- dimethoxo-heptacopper(II) dichloride dichloromethane solvate (6/5.7)
• Formula: C79.7 H105.4 Cl13.4 Cu7 N18 O6
• Calculated formula: C75.4 H96.8 Cl3.13333 Cu7 N18 O6
• Title of publication: Two Heptacopper(II) Disk Complexes with a [Cu7(μ3-OH)4(μ-OR)2]8+ Core
• Authors of publication: James J. Henkelis; Leigh F. Jones; Marcelo P. de Miranda; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11127 - 11132
• a: 30.7871 ± 0.0003 Å
• b: 30.7871 ± 0.0003 Å
• c: 27.0562 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22209.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No