Information card for entry 4127026

Structure parameters

• Formula: C18 H38 Cl2 N6 Ni O6
• Calculated formula: C18 H38 Cl2 N6 Ni O6
• SMILES: C1[NH]2[Ni]34([NH](CC[NH]4CC(C[NH]3C1)C(=O)O)CC(C2)C(=O)O)(Cl)Cl.CN(C=O)C.CN(C)C=O
• 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: 6.5665 ± 0.0003 Å
• b: 8.8382 ± 0.0005 Å
• c: 11.8641 ± 0.0005 Å
• α: 71.886 ± 0.004°
• β: 86.219 ± 0.004°
• γ: 73.762 ± 0.005°
• Cell volume: 628.15 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No