Information card for entry 7030335

Structure parameters

• Formula: C67 H77 Cu6 I5 N15 O6.5 P2 S2
• Calculated formula: C65.4999 H63 Cu6 I5 N15 O6.4998 P2 S2
• Title of publication: A cationic copper(i) iodide cluster MOF exhibiting unusual ligand assisted thermochromism.
• Authors of publication: Yadav, Ashok; Srivastava, Anant Kumar; Balamurugan, Ayyakkalai; Boomishankar, Ramamoorthy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8166 - 8169
• a: 14.304 ± 0.004 Å
• b: 14.304 ± 0.004 Å
• c: 24.223 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4292 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1715
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No