Information card for entry 2018938

Structure parameters

• Chemical name: <i>catena</i>-Poly[1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane [aquatri-μ-chlorido-trichloridodicuprate(II)]]
• Formula: C12 H32 Cl12 Cu4 N4 O6
• Calculated formula: C12 H32 Cl12 Cu4 N4 O6
• SMILES: [Cu]1([Cl][Cu](Cl)(Cl)[Cl]1)(Cl)Cl.[Cu](Cl)(Cl)(Cl)[OH2].C1C[N+]2(CC[N+]1(CC2)O)O.[Cu](Cl)(Cl)(Cl)[OH2].C1C[N+]2(CC[N+]1(CC2)O)O
• Title of publication: <i>catena</i>-Poly[1,4-dihydroxy-1,4-diazoniabicyclo[2.2.2]octane [aquatri-μ-chlorido-trichloridodicuprate(II)]]
• Authors of publication: Liao, Wei-Qiang; Zhou, Qin-Qin; Zhang, Yi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 380 - 383
• a: 10.039 ± 0.002 Å
• b: 14.652 ± 0.003 Å
• c: 13.976 ± 0.004 Å
• α: 90°
• β: 129.823 ± 0.018°
• γ: 90°
• Cell volume: 1578.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes