Information card for entry 2241868

Structure parameters

• Chemical name: Bis(tetrabutylammonium) di-μ~3~-chlorido-tris(μ-4-iodopyrazolato-κ^2^<i>N</i>:<i>N</i>')tris[chloridocuprate(II)] 1,4-dioxane hemisolvate
• Formula: C43 H82 Cl5 Cu3 I3 N8 O
• Calculated formula: C43 H82 Cl5 Cu3 I3 N8 O
• Title of publication: Halogen-bonded network of trinuclear copper(II) 4-iodopyrazolate complexes formed by mutual breakdown of chloroform and nanojars
• Authors of publication: Surmann, Stuart A.; Mezei, Gellert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1517 - 1520
• a: 11.3604 ± 0.0002 Å
• b: 11.5688 ± 0.0002 Å
• c: 23.22 ± 0.0003 Å
• α: 103.707 ± 0.001°
• β: 90.409 ± 0.001°
• γ: 93.654 ± 0.001°
• Cell volume: 2958 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes