Information card for entry 7223410

Structure parameters

• Formula: C7 H15 Cl5 N2 Zn
• Calculated formula: C7 H15 Cl5 N2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[N+]12(CCl)CC[NH+](CC1)CC2
• Title of publication: Synthesis, characterization and disorder‒order phase transition of inorganic‒organic hybrid materials (H2dabco-CH2-Cl)[MIICl4] (M = Co, Zn)
• Authors of publication: Chen, Chun-Hong; Xu, Guan-Cheng
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 550
• a: 10.0664 ± 0.0017 Å
• b: 12.075 ± 0.002 Å
• c: 11.0158 ± 0.0019 Å
• α: 90°
• β: 91.262 ± 0.002°
• γ: 90°
• Cell volume: 1338.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No