Information card for entry 1514281

Structure parameters

• Formula: C27 H44 Cl2 N O4 P2 Re
• Calculated formula: C27 H44 Cl2 N O4 P2 Re
• SMILES: [Re]123([P](C(c4[n]2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)C(=O)O3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].C(Cl)Cl
• Title of publication: Reversible CO2 binding triggered by metal‒ligand cooperation in a rhenium(i) PNP pincer-type complex and the reaction with dihydrogen
• Authors of publication: Vogt, Matthias; Nerush, Alexander; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 2043
• a: 13.2321 ± 0.0001 Å
• b: 15.7048 ± 0.0001 Å
• c: 16.7382 ± 0.0002 Å
• α: 90°
• β: 114.833 ± 0.0005°
• γ: 90°
• Cell volume: 3156.7 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No