Information card for entry 2019112

Structure parameters

• Chemical name: <i>catena</i>-Poly[[cadmium(II)-di-μ-chlorido-μ-(4-azonia-1-azabicyclo[2.2.2]octane-1-carboxylato)] [aquadi-μ-chlorido-chloridocadmium(II)] dihydrate]
• Formula: C8 H21 Cd2 Cl5 N2 O5
• Calculated formula: C8 H21 Cd2 Cl5 N2 O5
• SMILES: [Cd]12[Cl][Cd](Cl)(Cl)([Cl]2)(OC(=O)C[N+]23CC[NH+](CC2)CC3)[O]=C(O1)C[N+]23CC[NH+](CC2)CC3.[Cd]1([OH2])(Cl)[Cl][Cd]([OH2])([Cl]1)(Cl)(Cl)Cl.O.O.O.O
• Title of publication: A novel cadmium(II) coordination polymer containing two kinds of independent one-dimensional chain
• Authors of publication: Liao, Wei-Qiang; Zhang, Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 829 - 832
• a: 7.4502 ± 0.0015 Å
• b: 16.337 ± 0.003 Å
• c: 30.484 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3710.3 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes