Information card for entry 4001755

Structure parameters

• Formula: C11 H18 N2 O7 S Zn0.5
• Calculated formula: C11 H18 N2 O7 S Zn0.5
• SMILES: [OH2][Zn]([n]1ccc(cc1)c1ccncc1)([n]1ccc(cc1)c1ccncc1)([OH2])([OH2])[OH2].[O-]S(=O)(=O)CCS(=O)(=O)[O-].O.O.O.O
• Title of publication: A Cationic Metal‒Organic Solid Solution Based on Co(II) and Zn(II) for Chromate Trapping
• Authors of publication: Fei, Honghan; Han, Cari S.; Robins, Jeremy C.; Oliver, Scott R. J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 647
• a: 11.7309 ± 0.0015 Å
• b: 6.8571 ± 0.0009 Å
• c: 18.701 ± 0.002 Å
• α: 90°
• β: 95.331 ± 0.002°
• γ: 90°
• Cell volume: 1497.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No