Information card for entry 7011105

Structure parameters

• Chemical name: bis[hexa(dimethylsulfoxide)(aqua)(nitrato)dinickel(II){N,N'-bis[5-(2-Pyridyl)- 4H-pyrazole-3-carbonyl]-1,2-diaminoethane(2-)}] trinitrate hydrate tri(dimethylsulfoxide) acetone solvate
• Formula: C61 H96 N20 Ni4 O28 S9
• Calculated formula: C61.058 H56 N20 Ni4 O28 S8.942
• 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: 9.3586 ± 0.0005 Å
• b: 14.3017 ± 0.0008 Å
• c: 32.6843 ± 0.0017 Å
• α: 90°
• β: 90.818 ± 0.001°
• γ: 90°
• Cell volume: 4374.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No