Information card for entry 2019701

Structure parameters

• Chemical name: <i>catena</i>-Poly[diaqua(sulfato-κ<i>O</i>)copper(II)]-μ~2~-glycine-κ^2^<i>O</i>:<i>O</i>']
• Formula: C2 H9 Cu N O8 S
• Calculated formula: C2 H9 Cu N O8 S
• SMILES: [Cu]([OH2])([OH2])(OC(=O)C[NH3+])(OS(=O)(=O)[O-])[O]=C(O[Cu]([OH2])([OH2])OS(=O)(=O)[O-])C[NH3+]
• Title of publication: <i>In situ</i> single-crystal to single-crystal (SCSC) transformation of the one-dimensional polymer <i>catena</i>-poly[[diaqua(sulfato)copper(II)]-μ~2~-glycine] into the two-dimensional polymer poly[μ~2~-glycine-μ~4~-sulfato-copper(II)]
• Authors of publication: Stoeckli-Evans, Helen; Sereda, Olha; Neels, Antonia; Oguey, Sebastien; Ionescu, Catherine; Jacquier, Yvan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1057 - 1063
• a: 7.6347 ± 0.0008 Å
• b: 12.314 ± 0.0009 Å
• c: 8.3675 ± 0.0008 Å
• α: 90°
• β: 90.855 ± 0.008°
• γ: 90°
• Cell volume: 786.57 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0261
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes