Information card for entry 2018471

Structure parameters

• Chemical name: <i>trans</i>-aqua{1-[(1-methyl-1<i>H</i>-imidazol-2-yl)methyl]-1,4,8,11- tetraazacyclotetradecane}nickel(II) bis(perchlorate) monohydrate
• Formula: C15 H34 Cl2 N6 Ni O10
• Calculated formula: C15 H34 Cl2 N6 Ni O10
• Title of publication: Four Ni^II^ complexes with the new cyclam‒methylimidazole ligand 1-[(1-methyl-1<i>H</i>-imidazol-2-yl)methyl]-1,4,8,11-tetraazacyclotetradecane
• Authors of publication: De Candia, Ariel G.; Molnar, Matias; Slep, Leonardo D.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m121 - m126
• a: 14.596 ± 0.003 Å
• b: 10.995 ± 0.002 Å
• c: 16.192 ± 0.003 Å
• α: 90°
• β: 107.96 ± 0.03°
• γ: 90°
• Cell volume: 2471.9 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.154
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes