Information card for entry 4303098

Structure parameters

• Chemical name: (3-[(2R,12S)-2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca- 1(16),13(17),14-trien-7-yl]propanoic acid)-nickel(II) diperchlorate monohydrate
• Formula: C18 H32 Cl2 N4 Ni O11
• Calculated formula: C18 H32 Cl2 N4 Ni O11
• Title of publication: Nickel(II) Complexes of Monofunctionalized Pyridine-Azamacrocycles: Synthesis, Structures, Pendant Arm "On-Off" Coordination Equilibria, and Peroxidase-like Activity
• Authors of publication: Voltaire G. Organo; Alexander S. Filatov; Justin S. Quartararo; Zachary M. Friedman; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8456 - 8468
• a: 9.3224 ± 0.0011 Å
• b: 11.7217 ± 0.0014 Å
• c: 12.2905 ± 0.0015 Å
• α: 74.136 ± 0.002°
• β: 81.401 ± 0.002°
• γ: 70.847 ± 0.002°
• Cell volume: 1217.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0754
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No