Information card for entry 2242063

Structure parameters

• Chemical name: μ~6~-Chlorido-nonakis(μ-4-chloropyrazolato)bis-μ~3~-methoxo-hexacopper(II)
• Formula: C29 H24 Cl10 Cu6 N18 O2
• Calculated formula: C29 H24 Cl10 Cu6 N18 O2
• SMILES: c1[n]2n(cc1Cl)[Cu]134[O]5(C)[Cu]678([n]9cc(cn9[Cu]925n2[n](cc(c2)Cl)[Cu]25%10[Cl]%11169[Cu]17(n6cc(c[n]26)Cl)([n]2cc(cn2[Cu]%11([n]2cc(cn25)Cl)(n2[n]3cc(c2)Cl)[O]%101C)Cl)[n]1n8cc(Cl)c1)Cl)n1cc(c[n]41)Cl
• Title of publication: Crystal structure of μ~6~-chlorido-nonakis(μ-4-chloropyrazolato)bis-μ~3~-methoxo-hexacopper(II)
• Authors of publication: Shi, Kaige; Mathivathanan, Logesh; Raptis, Raphael G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 266 - 269
• a: 16.565 ± 0.003 Å
• b: 18.474 ± 0.004 Å
• c: 14.606 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4469.8 ± 1.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes