Information card for entry 7055859

Structure parameters

• Formula: C106 H114 Cu6 N24 O29
• Calculated formula: C106 H114 Cu6 N24 O29
• Title of publication: Effect of N ancillary ligands on the structure, nuclearity and magnetic behavior of Cu(ii)‒pyrazolecarboxylate complexes
• Authors of publication: Cheng, Meiling; Sun, Lin; Han, Wei; Wang, Shen; Liu, Qi; Sun, Xiaoqiang; Xi, Haitao
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10504
• a: 12.4393 ± 0.0009 Å
• b: 20.3403 ± 0.0015 Å
• c: 22.337 ± 0.0015 Å
• α: 90°
• β: 102.641 ± 0.002°
• γ: 90°
• Cell volume: 5514.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No