Information card for entry 7206753

Structure parameters

• Formula: C20 H13.5 Cl I2 N4 O0.25 Zn
• Calculated formula: C20 H13 Cl I2 N4 O0.25 Zn
• Title of publication: Zinc(ii) coordination polymers, metallohexacycles and metallocapsules—do we understand self-assembly in metallosupramolecular chemistry: algorithms or serendipity?
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6864
• a: 9.8708 ± 0.0017 Å
• b: 10.5239 ± 0.0011 Å
• c: 20.888 ± 0.004 Å
• α: 90°
• β: 101.277 ± 0.013°
• γ: 90°
• Cell volume: 2127.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No