Information card for entry 2017591

Structure parameters

• Chemical name: <i>catena</i>-poly[[[bis[diaquacadmium(II)]-μ~2~-<i>trans</i>-1,2- bis(4-pyridyl)ethene]bis{μ~2~-2,2'-[(5-carboxymethoxy-<i>m</i>- phenylene)dioxy]diacetato}] <i>trans</i>-1,2-bis(4-pyridyl)ethene solvate dihydrate]
• Formula: C48 H52 Cd2 N4 O24
• Calculated formula: C48 H52 Cd2 N4 O24
• SMILES: [Cd]12([OH2])([OH2])(OC(=[O]1)COc1cc(cc(OCC(=O)O)c1)OCC1=[O][Cd]3([OH2])([OH2])O1)([O]=C(O2)COc1cc(cc(OCC(=O)O)c1)OCC(=O)[O-])[n]1ccc(cc1)/C=C/c1cc[n](cc1)[Cd]12([OH2])([OH2])([O]=C(O2)COc2cc(cc(OCC(=O)O)c2)OCC(=O)[O-])OC(=[O]1)COc1cc(cc(OCC(=O)O)c1)OCC1=[O][Cd]([OH2])([OH2])(O1)[n]1ccc(cc1)/C=C/c1cc[n]3cc1.O.O.O.O.n1ccc(/C=C/c2ccncc2)cc1.n1ccc(/C=C/c2ccncc2)cc1
• Title of publication: An unusual polycatenating network self-assembled by the 2D →2D parallel →3D parallel interpenetration of coordinative and hydrogen-bonded (6,3) motifs
• Authors of publication: Wang, Suna; Li, Dacheng; Dou, Jianmin; Wang, Daqi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m118 - m121
• a: 10.8627 ± 0.0009 Å
• b: 11.1883 ± 0.0009 Å
• c: 11.3773 ± 0.0011 Å
• α: 69.362 ± 0.001°
• β: 79.777 ± 0.002°
• γ: 74.451 ± 0.001°
• Cell volume: 1241.35 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes