Information card for entry 2018738

Structure parameters

• Chemical name: bis[hydroxybis(pyridin-2-yl)methanesulfonato- κ^3^<i>N</i>,<i>O</i>,<i>N</i>']copper(II) hexahydrate
• Formula: C22 H30 Cu N4 O14 S2
• Calculated formula: C22 H30 Cu N4 O14 S2
• SMILES: C12(c3cccc[n]3[Cu]34([n]5c1cccc5)(OS2(=O)=O)[n]1c(C(c2cccc[n]32)(O)S(=O)(=O)O4)cccc1)O.O.O.O.O.O.O
• Title of publication: Completing the bis[hydroxybis(pyridin-2-yl)methanesulfonato-κ^3^<i>N</i>,<i>O</i>,<i>N</i>']<i>M</i>^II^ series (<i>M</i> = Mn to Zn) with the copper(II) and cobalt(II) structures
• Authors of publication: Haghjoo, Farhad; Pritchard, Robin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 21 - 24
• a: 7.5892 ± 0.0003 Å
• b: 10.1399 ± 0.0004 Å
• c: 10.7325 ± 0.0005 Å
• α: 108.675 ± 0.002°
• β: 109.92 ± 0.002°
• γ: 101.025 ± 0.004°
• Cell volume: 692.53 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0744
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes