Information card for entry 2228328

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline- κ^2^<i>N</i>^8^,<i>N</i>^9^)zinc(II)]-μ-pentanedioato] monohydrate]
• Formula: C19 H18 N4 O6 Zn
• Calculated formula: C19 H18 N4 O6 Zn
• SMILES: [Zn]12([OH2])([n]3c4c(c5nccnc5c5c4[n]1ccc5)ccc3)(OC(=O)CCCC(=O)[O-])[O]=C(O2)CCCC(=O)O[Zn]1([OH2])[n]2c3c(c4nccnc4c4c3[n]1ccc4)ccc2.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^8^,<i>N</i>^9^)zinc(II)]-μ-pentanedioato] monohydrate]
• Authors of publication: Fang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1522 - m1523
• a: 6.397 ± 0.003 Å
• b: 9.384 ± 0.005 Å
• c: 16.409 ± 0.008 Å
• α: 98.067 ± 0.005°
• β: 100.859 ± 0.005°
• γ: 101.274 ± 0.005°
• Cell volume: 932.5 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes