Information card for entry 4336124

Structure parameters

• Common name: Cu2(pz333)2CO3
• Formula: C29 H72 Cl2 Cu3 N12 O20
• Calculated formula: C29 H72 Cl2 Cu3 N12 O20
• Title of publication: Intermolecular Binding Modes in a Novel [1 + 1] Condensation 1H-Pyrazole Azamacrocycle: A Solution and Solid State Study with Evidence for CO2 Fixation
• Authors of publication: Raquel Belda; Javier Pitarch-Jarque; Conxa Soriano; José M. Llinares; Salvador Blasco; Jesús Ferrando-Soria; Enrique García-España
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10795 - 10803
• a: 21.5744 ± 0.0007 Å
• b: 10.3781 ± 0.0003 Å
• c: 23.7191 ± 0.0009 Å
• α: 90°
• β: 116.231 ± 0.004°
• γ: 90°
• Cell volume: 4763.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No