Information card for entry 2209414

Structure parameters

• Chemical name: Poly[diaqua-μ~4~-benzene-1,4-dicarboxylato-di-μ~2~-benzene-1,4-dicarboxylato- bis(N,N'-dimethylformamide)digadolinium(III)]
• Formula: C30 H30 Gd2 N2 O16
• Calculated formula: C30 H30 Gd2 N2 O16
• SMILES: C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(=O)([O-])c1ccc(C(=O)[O-])cc1.[Gd]([O]=CN(C)C)[OH2].[Gd]([O]=CN(C)C)[OH2]
• Title of publication: Poly[diaqua-μ~4~-benzene-1,4-dicarboxylato-di-μ~2~-benzene-1,4-dicarboxylato-bis(<i>N</i>,<i>N</i>'-dimethylformamide)digadolinium(III)]
• Authors of publication: Wen-Zhi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1600 - m1602
• a: 8.6066 ± 0.0017 Å
• b: 10.156 ± 0.002 Å
• c: 11.161 ± 0.002 Å
• α: 65.26 ± 0.03°
• β: 71.76 ± 0.03°
• γ: 78.68 ± 0.03°
• Cell volume: 839.1 ± 0.4 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: 0.0189
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes