Information card for entry 8106209

Structure parameters

• Formula: C21 H20 N6 Ni O6
• Calculated formula: C21 H20 N6 Ni O6
• Title of publication: Crystal structure of poly[aqua-(μ2-5-methoxyisophthalate-κ3 O,O′:O′′)-(μ2-1,4-bis((1H-1,2,4-triazol-1-yl)methyl)benzene-κ2 N:N′)nickel(II), NiC21H20N6O6
• Authors of publication: Fu, Hong-Ru
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 539 - 541
• a: 10.1526 ± 0.0016 Å
• b: 11.067 ± 0.0018 Å
• c: 11.1729 ± 0.0018 Å
• α: 71.559 ± 0.002°
• β: 69.827 ± 0.002°
• γ: 70.439 ± 0.002°
• Cell volume: 1081.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No