Information card for entry 2204966

Structure parameters

• Common name: [Fe(bpy)(H~2~O)~4~](bdc)
• Chemical name: catena-poly[[[tetraaquairon(II)]-μ-4,4'-bipyridine] benzene-1,4-dicarboxylate]
• Formula: C18 H20 Fe N2 O8
• Calculated formula: C18 H20 Fe N2 O8
• SMILES: [Fe]([OH2])([OH2])([OH2])([OH2])([n]1ccc(cc1)c1cc[n](cc1)[Fe]([OH2])([OH2])([OH2])[OH2])[n]1ccc(c2ccncc2)cc1.[O-]C(=O)c1ccc(cc1)C(=O)[O-].[O-]C(=O)c1ccc(cc1)C(=O)[O-]
• Title of publication: A three-dimensional hydrogen-bonded coordination framework: <i>catena</i>-poly[[[tetraaquairon(II)]-μ-4,4'-bipyridine] benzene-1,4-dicarboxylate]
• Authors of publication: Halder, Gregory J.; Kepert, Cameron J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m113 - m114
• a: 6.9541 ± 0.0012 Å
• b: 11.465 ± 0.002 Å
• c: 12.059 ± 0.002 Å
• α: 90°
• β: 113.547 ± 0.003°
• γ: 90°
• Cell volume: 881.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes