Information card for entry 2235241

Structure parameters

• Chemical name: Tetraaquabis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)zinc(II) bis[(2-{3-[2-(carboxylatomethoxy-κ^2^<i>O</i>,<i>O</i>')phenyl]pyrazol-1- yl-κ<i>N</i>^2^}acetato-κ<i>O</i>)chloridozincate(II)]
• Formula: C32 H42 Cl2 N6 O16 Zn3
• Calculated formula: C32 H42 Cl2 N6 O16 Zn3
• SMILES: c1c2c3ccccc3[O]3CC(=O)O[Zn]43([n]2n(CC(=O)O4)c1)Cl.[OH2][Zn]([O]=CN(C)C)([O]=CN(C)C)([OH2])([OH2])[OH2].c1cc2c3ccccc3[O]3CC(=O)O[Zn]43([n]2n1CC(=O)O4)Cl
• Title of publication: Tetraaquabis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)zinc(II) bis[(2-{3-[2-(carboxylatomethoxy-κ^2^<i>O</i>,<i>O</i>')phenyl]pyrazol-1-yl-κ<i>N</i>^2^}acetato-κ<i>O</i>)chloridozincate(II)]
• Authors of publication: Yang, Jie; Shen, Lei; Ji, Cheng; Shen, Xiao-Feng; Yang, Gao-Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m817
• a: 8.004 ± 0.0016 Å
• b: 8.7276 ± 0.0017 Å
• c: 15.782 ± 0.003 Å
• α: 90.06 ± 0.03°
• β: 101.22 ± 0.03°
• γ: 107.95 ± 0.03°
• Cell volume: 1026.6 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes