Information card for entry 7063660

Structure parameters

• Formula: C33.44 H46.88 Cl4 N18 Ni2 O11
• Calculated formula: C33.438 H46.876 Cl4 N18 Ni2 O11
• Title of publication: Nickel(ii)-mediated in situ complex formation with unexpected ligand transformations: crystal structures, DFT calculations, and catalytic activity in CO2 fixation reactions
• Authors of publication: Dolai, Malay; Saha, Urmila; Goswami, Juli Nanda; Bhattacharya, Biswajit; Emmerling, Franziska; Ifseisi, Ahmad A.; Biswas, Surajit
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 4451 - 4463
• a: 21.354 ± 0.003 Å
• b: 10.5144 ± 0.0013 Å
• c: 21.722 ± 0.003 Å
• α: 90°
• β: 103.013 ± 0.005°
• γ: 90°
• Cell volume: 4751.9 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No