Information card for entry 2020548

Structure parameters

• Chemical name: Diaquahexakis(μ-4-chloropyrazolato-κ^2^<i>N</i>:<i>N</i>')bis(<i>N</i>,<i>N</i>-dimethylformamide)di-μ~3~-hydroxido-bis(μ~4~-sulfato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'')hexacopper(II) <i>N</i>,<i>N</i>-dimethylformamide tetrasolvate dihydrate
• Formula: C36 H64 Cl6 Cu6 N18 O20 S2
• Calculated formula: C36 H64 Cl6 Cu6 N18 O20 S2
• SMILES: c1c(cn2[n]1[Cu]13([O]4[Cu]56(n7[n]([Cu]24([OH2])[O]=S([O]5[Cu]245n8cc(c[n]8[Cu]89(n%10cc(c[n]%10[Cu](n%10cc(c[n]2%10)Cl)([O]48)([O]=S([O]56)(=O)O9)[O]=CN(C)C)Cl)[OH2])Cl)(=O)O1)cc(c7)Cl)[n]1cc(cn31)Cl)[O]=CN(C)C)Cl.O=CN(C)C.O=CN(C)C.O.N(C=O)(C)C.N(C=O)(C)C.O
• Title of publication: Sulfate-bridged dimeric trinuclear copper(II)‒pyrazolate complex with three different terminal ligands
• Authors of publication: Mezei, Gellert
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1064
• a: 12.7038 ± 0.0001 Å
• b: 16.5265 ± 0.0002 Å
• c: 16.683 ± 0.0002 Å
• α: 90°
• β: 109.774 ± 0.001°
• γ: 90°
• Cell volume: 3296.05 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes