Information card for entry 7055636

Structure parameters

• Formula: C31.5 H34.5 Cl2 N5 Ni2 O7.25 S
• Calculated formula: C31.5 H32 Cl2 N5 Ni2 O7.25 S
• Title of publication: Role of solvent in the phosphatase activity of a dinuclear nickel(ii) complex of a Schiff base ligand: mechanistic interpretation by DFT studies
• Authors of publication: Sanyal, Ria; Zhang, Xuepeng; Chakraborty, Prateeti; Giri, Sanjib; Chattopadhyay, Shyamal Kumar; Zhao, Cunyuan; Das, Debasis
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7388
• a: 18.463 ± 0.002 Å
• b: 13.6212 ± 0.0018 Å
• c: 15.5388 ± 0.0018 Å
• α: 90°
• β: 92.291 ± 0.013°
• γ: 90°
• Cell volume: 3904.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1552
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No