Information card for entry 2235365

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc]- μ-acetylenedicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^] monohydrate]
• Formula: C16 H12 N2 O6 Zn
• Calculated formula: C16 H12 N2 O6 Zn
• SMILES: [Zn]1([n]2cccc3ccc4ccc[n]1c4c23)([OH2])OC(=O)C#CC(=O)O[Zn]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)C#CC(=O)[O-])[OH2].O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-acetylenedicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^] monohydrate]
• Authors of publication: Fettouhi, Mohammed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m895
• a: 7.9592 ± 0.0008 Å
• b: 7.9598 ± 0.0008 Å
• c: 13.3712 ± 0.0013 Å
• α: 105.062 ± 0.002°
• β: 101.287 ± 0.002°
• γ: 99.131 ± 0.002°
• Cell volume: 782.3 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes