Information card for entry 2230331

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[bis(3-hydroxyadamantane-1-carboxylato- κ<i>O</i>^1^)(3-hydroxyadamantane-1-carboxylic acid-κ<i>O</i>^1^)zinc(II)]- μ~2~-4,4'-bipyridine] monohydrate]
• Formula: C43 H56 N2 O10 Zn
• Calculated formula: C43 H56 N2 O10 Zn
• SMILES: [Zn]([n]1ccc(c2ccncc2)cc1)([O]=C(O)C12CC3(C[C@@H](C[C@H](C1)C3)C2)O)(OC(=O)C12CC3(C[C@H](C1)C[C@@H](C3)C2)O)(OC(=O)C12CC3(C[C@@H](C2)C[C@@H](C1)C3)O)[n]1ccc(c2cc[n]([Zn]([O]=C(O)C34CC5(C[C@H](C[C@@H](C3)C5)C4)O)(OC(=O)C34CC5(C[C@@H](C3)C[C@H](C5)C4)O)OC(=O)C34CC5(C[C@H](C4)C[C@H](C3)C5)O)cc2)cc1.O.O
• Title of publication: <i>catena</i>-Poly[[[bis(3-hydroxyadamantane-1-carboxylato-κ<i>O</i>^1^)(3-hydroxyadamantane-1-carboxylic acid-κ<i>O</i>^1^)zinc(II)]-μ~2~-4,4'-bipyridine] monohydrate]
• Authors of publication: Shen, Jin-Bei; Guan, Quan-Yin; Chen, Xiao-Ju; Zhao, Guo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m715 - m716
• a: 17.8778 ± 0.0002 Å
• b: 16.6364 ± 0.0002 Å
• c: 13.2655 ± 0.0001 Å
• α: 90°
• β: 92.642 ± 0.001°
• γ: 90°
• Cell volume: 3941.26 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes