Information card for entry 4127030

Structure parameters

• Formula: C12 H28 Cl2 N4 Ni O14
• Calculated formula: C12 H28 Cl2 N4 Ni O14
• 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: 8.5347 ± 0.0005 Å
• b: 15.2793 ± 0.0011 Å
• c: 8.762 ± 0.0007 Å
• α: 90°
• β: 103.592 ± 0.008°
• γ: 90°
• Cell volume: 1110.6 ± 0.14 ų
• Cell temperature: 250 ± 0.14 K
• Ambient diffraction temperature: 250 ± 0.14 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: 0.072
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No