Information card for entry 7226067

Structure parameters

• Common name: [Ni2(NO3)3(L-isopropyl)](H2O)0.80
• Formula: C27 H36.6 N7 Ni2 O10.8
• Calculated formula: C27 H36.6 N7 Ni2 O10.8
• Title of publication: Role of para-substitution in controlling phosphatase activity of dinuclear NiII complexes of Mannich-base ligands: experimental and DFT studies†
• Authors of publication: Das, Debasis; Sanyal, Ria; Zhang, Xuepeng; Chakraborty, Prateeti; Mautner, Franz Andreas; Zhao, Cunyuan
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.6714 ± 0.0016 Å
• b: 16.421 ± 0.002 Å
• c: 18.43 ± 0.003 Å
• α: 90°
• β: 95.785 ± 0.002°
• γ: 90°
• Cell volume: 3213.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No