Information card for entry 7011104

Structure parameters

• Chemical name: bis[di(aqua)copper(II){N,N'-bis[5-(2-Pyridyl)-4H-pyrazole-3-carbonyl]-1,2 -diaminoethane(2-)}] tetranitrate tetrahydrate
• Formula: C120 H153 Cu12 N60 O76.5
• Calculated formula: C120 H126 Cu12 N60 O76.46
• Title of publication: Control of molecular topology by stereochemical preferences of metal ions: double helical versus side-by-side structures in tetranuclear copper(II) and nickel(II) complexes
• Authors of publication: Roland Krämer; Igor O. Fritsky; Hans Pritzkow; Larisa A. Kovbasyuk
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 1307 - 1314
• a: 29.828 ± 0.004 Å
• b: 29.828 ± 0.004 Å
• c: 33.759 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26012 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No