Information card for entry 2015951

Structure parameters

• Chemical name: poly[3-aminopyridinium μ~3~-hydroxido-di-μ~3~-sulfato-bis[aquasulfatocopper(II)]]
• Formula: C5 H12 Cu2 N2 O11 S2
• Calculated formula: C5 H12 Cu2 N2 O11 S2
• SMILES: [Cu]12([OH2])OS(=O)(=O)O[Cu]345([OH2])OS(=O)(=[O]1)O[Cu]16([OH2])([OH]23)OS(=O)(O[Cu]2([OH2])(OS(=[O]4)(=O)O1)[OH]56)=[O][Cu]13([OH2])OS(=[O]2)(=O)O[Cu]245([OH2])OS(=O)(=[O]1)O[Cu]16([OH2])([OH]32)OS(=O)(O[Cu]([OH2])(OS(=[O]4)(=O)O1)[OH]56)=O.[nH+]1cc(ccc1)N.[nH+]1cc(ccc1)N.[nH+]1cc(ccc1)N.[nH+]1cc(ccc1)N
• Title of publication: A new copper(II) basic sulfate: poly[3-aminopyridinium μ~3~-hydroxido-di-μ~3~-sulfato-bis[aquacopper(II)]]
• Authors of publication: Lah, Nina; Leban, Ivan; Giester, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m222 - m224
• a: 7.4094 ± 0.0002 Å
• b: 12.6262 ± 0.0005 Å
• c: 14.0648 ± 0.0005 Å
• α: 90°
• β: 94.26 ± 0.001°
• γ: 90°
• Cell volume: 1312.16 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes