Information card for entry 2212377

Structure parameters

• Chemical name: Hexakis-μ-chloro-dichloro-bis[(3,5-dimethylpyrazol-1-yl)acetic acid-κ^2^N,N']tetracopper(II)
• Formula: C24 H32 Cl8 Cu4 N8 O4
• Calculated formula: C24 H32 Cl8 Cu4 N8 O4
• SMILES: [n]12[Cu]34([n]5c(C)cc(C)n5C(C(=O)O)n2c(cc1C)C)[Cl][Cu]([Cl]3)(Cl)[Cl][Cu]12([n]3c(C)cc(C)n3C(C(=O)O)n3c(C)cc([n]13)C)[Cl][Cu]([Cl]4)([Cl]2)Cl
• Title of publication: Hexakis-μ-chlorido-dichloridobis[(3,5-dimethylpyrazol-1-yl)acetic acid-κ^2^<i>N</i>,<i>N</i>']tetracopper(II): an unexpected neutral bis-pyrazolyl ligand in a tetracopper(II) complex
• Authors of publication: Pevec, Andrej; Kozlevčar, Bojan; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m514 - m516
• a: 9.3869 ± 0.0002 Å
• b: 10.6666 ± 0.0002 Å
• c: 10.7902 ± 0.0003 Å
• α: 117.609 ± 0.001°
• β: 98.685 ± 0.001°
• γ: 98.2172 ± 0.0016°
• Cell volume: 918 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes