Information card for entry 7038689

Structure parameters

• Formula: C56 H64 Cl4 Cu8 N4 O32
• Calculated formula: C56 H64 Cl4 Cu8 N4 O32
• SMILES: c12ccccc1C[NH]1[Cu]34([O]2[Cu]25[O]4[Cu]4([O]3c3c(C1)cccc3)[O]1c3ccccc3C[NH]3Cc6ccccc6[O]6[Cu]7(OCl(=O)(=O)=O)([O]8c9c(C[NH]%10Cc%11c([O]%12[Cu]%13([O]%14c%15c(C[NH]%16Cc%17c(cccc%17)[O]2[Cu]%14%16([O]5%13)[OH2])cccc%15)[O]7[Cu]8%10%12[OH2])cccc%11)cccc9)([O]4[Cu]136[OH2])OCl(=O)(=O)=O)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Aggregation of the metallocycles {Cu8} and {Cu20} using [Cu(bp)] units (H2bp = bis(2-hydroxybenzyl)amine): structures and magnetic properties.
• Authors of publication: Xu, Mei-Yu; Wang, Ya-Ting; Ni, Qing-Ling; Zhang, Zi-Hao; Wang, Xiu-Jian; Liang, Guang-Ming; Gui, Liu-Cheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 4993 - 4997
• a: 26.0104 ± 0.0006 Å
• b: 26.0104 ± 0.0006 Å
• c: 14.1858 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9597.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1893
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No