Information card for entry 4121062

Structure parameters

• Formula: C42 H48 Cl2 O12 P2 Pt
• Calculated formula: C42 H48 Cl2 O12 P2 Pt
• SMILES: [Pt]1(Cl)(Cl)[P](c2c([P]1(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)cccc2)(c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.OCC.OCC.OCC.OCC
• Title of publication: Rational Design of Porous Coordination Polymers Based on Bis(phosphine)MCl2 Complexes That Exhibit High-Temperature H2 Sorption and Chemical Reactivity
• Authors of publication: Alisha M. Bohnsack; Ilich A. Ibarra; Vladimir I. Bakhmutov; Vincent M. Lynch; Simon M. Humphrey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16038 - 16041
• a: 9.8367 ± 0.0004 Å
• b: 16.3797 ± 0.0008 Å
• c: 27.5565 ± 0.0014 Å
• α: 90°
• β: 90.435 ± 0.003°
• γ: 90°
• Cell volume: 4439.8 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1248
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No