Information card for entry 2208683

Structure parameters

• Chemical name: <i>catena</i>-Poly[[bis[pentaaquagadolinium(III)]-μ-benzenehexacarboxylato] tetrahydrate]
• Formula: C6 H14 Gd O13
• Calculated formula: C6 H14 Gd O13
• SMILES: [Gd]12(OC(=O)c3c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c4C(=O)O[Gd](OC(=O)c34)(OC(=O)c3c(c(c(C(=O)O[Gd]([OH2])([OH2])([OH2])([OH2])[OH2])c(c3C(=O)O[Gd]3([OH2])([OH2])([OH2])([OH2])[OH2])C(=O)O3)C(=O)O1)C(=O)O2)([OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
• Title of publication: Poly[[bis[pentaaquagadolinium(III)]-μ~4~-benzene-1,2,3,4,5,6-hexacarboxylato] tetrahydrate]
• Authors of publication: Zhi-Feng Li; Chun-Xiang Wang; Ping Wang; Qing-Hua Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m914 - m915
• a: 8.51 ± 0.001 Å
• b: 9.277 ± 0.001 Å
• c: 16.464 ± 0.002 Å
• α: 90°
• β: 100.337 ± 0.002°
• γ: 90°
• Cell volume: 1278.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0819
• 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