Information card for entry 2015406

Structure parameters

• Chemical name: hexa-μ~2~-chloro-chloro-μ~4~-oxo-tetrakis(pyridine N-oxide- κO)tetracopper(II) 0.2-hydrate
• Formula: C20 H20 Cl6 Cu4 N4 O5
• Calculated formula: C20 H20 Cl6 Cu4 N4 O5
• SMILES: [Cu]123([Cl][Cu]45([Cl][Cu]6([Cl][Cu]([Cl]1)([Cl]4)([O]356)[O]=n1ccccc1)([Cl]2)[O]=n1ccccc1)[O]=n1ccccc1)[O]=n1ccccc1
• Title of publication: Three oxo complexes with a tetranuclear [Cu~4~(μ~2~-Cl)~6~(μ~4~-O)] unit
• Authors of publication: Piedad Cortés; Ana María Atria; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m311 - m314
• a: 11.638 ± 0.003 Å
• b: 16.237 ± 0.004 Å
• c: 17.139 ± 0.004 Å
• α: 106.249 ± 0.005°
• β: 102.401 ± 0.006°
• γ: 94.255 ± 0.005°
• Cell volume: 3005.5 ± 1.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1545
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes