Information card for entry 4127028

Structure parameters

• Formula: C12 H24 Cl2 Cu N4 O4
• Calculated formula: C12 H24 Cl2 Cu N4 O4
• SMILES: C1[NH]2CC[NH]3CC(C(=O)O)C[NH]4[Cu]23(Cl)([NH](CC4)CC1C(=O)O)Cl
• Title of publication: A New Class of Metal-Cyclam based Zirconium Metal-Organic Frameworks for CO2 Adsorption and Chemical Fixation.
• Authors of publication: Zhu, Jie; Usov, Pavel M.; Xu, Wenqian; Celis-Salazar, Paula J; Lin, Shaoyang; Kessinger, Matthew C.; Landaverde-Alvarado, Carlos; Cai, Meng; May, Ann M.; Slebodnick, Carla; Zhu, Dunru; Senanayake, Sanjaya D.; Morris, Amanda J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.7984 ± 0.0004 Å
• b: 9.7309 ± 0.0005 Å
• c: 12.9543 ± 0.0007 Å
• α: 90°
• β: 93.913 ± 0.005°
• γ: 90°
• Cell volume: 854.99 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0551
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No