Information card for entry 4329029

Structure parameters

• Common name: Nickel macrocycle complex
• Chemical name: N,N,N,N-{2,7,12-Trimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca- 1(16),13(17),14-triene}nickel(II) Perchlorate
• Formula: C16 H28 Cl2 N4 Ni O8
• Calculated formula: C16 H28 Cl2 N4 Ni O8
• Title of publication: Role of Fe(IV)-Oxo Intermediates in Stoichiometric and Catalytic Oxidations Mediated by Iron Pyridine-Azamacrocycles
• Authors of publication: Wanhua Ye; Douglas M. Ho; Simone Friedle; Taryn D. Palluccio; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5006 - 5021
• a: 8.6611 ± 0.0001 Å
• b: 10.2788 ± 0.0002 Å
• c: 12.5195 ± 0.0002 Å
• α: 90°
• β: 98.308 ± 0.001°
• γ: 90°
• Cell volume: 1102.86 ± 0.03 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No