Information card for entry 2212285

Structure parameters

• Chemical name: catena-poly[[[diaqua(pyridine-2-carboxamide-κ^2^N^1^,O)copper(II)]-μ- sulfato-κ^2^O:O'] monohydrate]
• Formula: C6 H12 Cu N2 O8 S
• Calculated formula: C6 H12 Cu N2 O8 S
• SMILES: [Cu]1([n]2ccccc2C(N)=[O]1)([OH2])([OH2])(OS(=O)(=O)[O-])OS(=O)(=O)O[Cu]1([OH2])([OH2])[n]2ccccc2C(N)=[O]1.O.O
• Title of publication: A monoclinic polymorph of <i>catena</i>-poly[[[diaqua(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)copper(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Authors of publication: Hong-Zhen Xie; Wei-Juan Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m544 - m546
• a: 12.635 ± 0.003 Å
• b: 6.8276 ± 0.0014 Å
• c: 13.414 ± 0.003 Å
• α: 90°
• β: 101.62 ± 0.03°
• γ: 90°
• Cell volume: 1133.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes