Information card for entry 4107853

Structure parameters

• Formula: C99 H125 Cl2 Cu6 I6 N O16 S8
• Calculated formula: C99 H125 Cl2 Cu6 I6 N O16 S8
• Title of publication: Temperature-Dependent 3-D CuI Coordination Polymers of Calix[4]-bis-dithiacrown: Crystal-to-Crystal Transformation and Photoluminescence Change on Coordinated Solvent Removal
• Authors of publication: Jai Young Lee; So Young Lee; Wonbo Sim; Ki-Min Park; Jineun Kim; Shim Sung Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6902 - 6903
• a: 38.237 ± 0.002 Å
• b: 12.0862 ± 0.0007 Å
• c: 24.3282 ± 0.0013 Å
• α: 90°
• β: 91.844 ± 0.001°
• γ: 90°
• Cell volume: 11237.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No