Information card for entry 7202338

Structure parameters

• Formula: C36 H45 Cl2 Co N4 O12.5
• Calculated formula: C36 H28 Cl2 Co N4 O12.5
• SMILES: [Co]([OH2])([OH2])([OH2])([OH2])([n]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)[O-])[n]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)[O-].[Cl-].[Cl-].O.O.O.O.O
• Title of publication: Unprecedented 3D polycatenation based on ribbons of rings found in two metallosupramolecular polymers whose open frameworks show reversible collapse upon de- and rehydration
• Authors of publication: Yao, Qing-Xia; Ju, Zhan-Feng; Li, Wei; Wu, Wei; Zheng, Shou-Tian; Zhang, Jie
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1299
• a: 29.612 ± 0.002 Å
• b: 16.8947 ± 0.0007 Å
• c: 19.6973 ± 0.0015 Å
• α: 90°
• β: 114.532 ± 0.003°
• γ: 90°
• Cell volume: 8964.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No