Information card for entry 7202202

Structure parameters

• Formula: C63.33 H42.67 Cl2.67 Cu3 I6 N4 O12
• Calculated formula: C63.36 H42.72 Cl2.72 Cu3 I6 N4 O12
• Title of publication: Competition between coordination network and halogen bond network formation: towards halogen-bond functionalised network materials using copper-iodobenzoate units
• Authors of publication: Smart, Paul; Espallargas, Guillermo Mínguez; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1335
• a: 7.8103 ± 0.0017 Å
• b: 15.217 ± 0.004 Å
• c: 16.61 ± 0.004 Å
• α: 111.145 ± 0.003°
• β: 91.219 ± 0.002°
• γ: 96.167 ± 0.002°
• Cell volume: 1826.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.2689
• Weighted residual factors for all reflections included in the refinement: 0.3037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No