Information card for entry 7018474

Structure parameters

• Common name: PCM-14 (180 K)
• Formula: C22 H25 Ca O11 P
• Calculated formula: C22 H21 Ca O11 P
• Title of publication: CO(2) adsorption properties of a Ca(ii)-based organophosphonium coordination material.
• Authors of publication: Ibarra, Ilich A.; Tan, Kristina E.; Lynch, Vincent M.; Humphrey, Simon M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 3920 - 3923
• a: 17.1078 ± 0.0009 Å
• b: 17.1078 ± 0.0009 Å
• c: 17.1078 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5007.1 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 199
• Hermann-Mauguin space group symbol: I 21 3
• Hall space group symbol: I 2b 2c 3
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No