Information card for entry 2019784

Structure parameters

• Chemical name: Di-μ-chlorido-bis(trichlorido{1-[(1<i>H</i>-tetrazol-5-yl-κ<i>N</i>^2^)methyl]-1,4-diazoniabicyclo[2.2.2]octane}cadmium(II))
• Formula: C16 H32 Cd2 Cl8 N12
• Calculated formula: C16 H32 Cd2 Cl8 N12
• SMILES: C1[N+]2(CC[NH+](CC2)C1)Cc1nn[n]([nH]1)[Cd]1(Cl)(Cl)(Cl)[Cl][Cd]([n]2nnc(C[N+]34CC[NH+](CC3)CC4)[nH]2)(Cl)(Cl)(Cl)[Cl]1
• Title of publication: A new three-dimensional Cd^II^ supramolecular framework constructed from the 1-[(1<i>H</i>-tetrazol-5-yl)methyl]-1,4-diazoniabicyclo[2.2.2]octane ligand
• Authors of publication: Li, Qiang; Wang, Hui-Ting; Zhou, Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 8.0015 ± 0.0016 Å
• b: 9.5135 ± 0.0019 Å
• c: 9.846 ± 0.002 Å
• α: 96.9 ± 0.03°
• β: 98.16 ± 0.03°
• γ: 96.51 ± 0.03°
• Cell volume: 730 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes