Information card for entry 4119498

Structure parameters

• Formula: C2 Ca0.5 Cl0.25 O2.25
• Calculated formula: C2 Ca0.5 Cl0.25 O2.25
• Title of publication: Postsynthesis Modification of a Porous Coordination Polymer by LiCl To Enhance H+ Transport
• Authors of publication: Satoshi Horike; Yusuke Kamitsubo; Munehiro Inukai; Tomohiro Fukushima; Daiki Umeyama; Tomoya Itakura; Susumu Kitagawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4612 - 4615
• a: 13.6253 ± 0.0016 Å
• b: 13.6253 ± 0.0016 Å
• c: 7.6476 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1419.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.2579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No