Information card for entry 4133330

Structure parameters

• Common name: CdIF-13 CH2Cl2-solvate
• Formula: C178 H140 Cd12 Cl20 N48
• Calculated formula: C176 H136 Cd12 Cl16 N48
• Title of publication: Influence of Metal Substitution on the Pressure-Induced Phase Change in Flexible Zeolitic Imidazolate Frameworks.
• Authors of publication: McGuirk, C. Michael; Runčevski, Tomče; Oktawiec, Julia; Turkiewicz, Ari; Taylor, Mercedes K.; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 46
• Pages of publication: 15924 - 15933
• a: 14.7241 ± 0.0007 Å
• b: 21.4248 ± 0.001 Å
• c: 17.2433 ± 0.0007 Å
• α: 90°
• β: 113.366 ± 0.002°
• γ: 90°
• Cell volume: 4993.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.08
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No