Information card for entry 2019602

Structure parameters

• Chemical name: Poly[[aqua(μ~2~-phthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^){μ~3~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]acetato-κ^4^<i>N</i>^2^,<i>N</i>^3^:<i>O</i>:<i>O</i>'}{μ~2~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]acetato-κ^3^<i>N</i>^2^,<i>N</i>^3^:<i>O</i>}dizinc(II)] dihydrate]
• Formula: C28 H26 N6 O11 Zn2
• Calculated formula: C28 H26 N6 O11 Zn2
• SMILES: [Zn]1234[O]=C5O[Zn]6(OC(=O)c7ccccc7C(=O)O[Zn]789OC(=O)Cn%10[n]%11[Zn]([O]=C(O[Zn]%12%13OC(=O)Cn%14[n]%15[Zn]([O]=C(O9)Cn9[n]%13c(c%13[n]%12cccc%13)cc9)(OC(=O)c9ccccc9C(=O)O4)[n]4ccccc4c%15cc%14)Cn4[n]8c(c8[n]7cccc8)cc4)(OC(=O)c4ccccc4C(=O)[O-])[n]4ccccc4c%11cc%10)([OH2])[n]4ccccc4c4[n]6n(cc4)CC(=O)O[Zn]4([n]6ccccc6c6[n]4n(cc6)C5)[O]=C(O[Zn]4(OC(=O)c5ccccc5C(=O)[O-])[n]5ccccc5c5[n]4n(cc5)CC(=O)O1)Cn1[n]3c(c3[n]2cccc3)cc1.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Controllable assembly of a three-dimensional metal‒organic supramolecular framework displaying hydrogen-bonding and π‒π stacking interactions
• Authors of publication: Cai, Hua; Xiao, Yan-Ling; Guo, Ying; Li, Jian-Gang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 722 - 725
• a: 11.1541 ± 0.0009 Å
• b: 11.671 ± 0.0009 Å
• c: 12.2073 ± 0.001 Å
• α: 93.545 ± 0.001°
• β: 106.904 ± 0.001°
• γ: 106.283 ± 0.001°
• Cell volume: 1441.6 ± 0.2 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: 0.0554
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes