Information card for entry 1565989

Structure parameters

• Formula: C32 H36 N4 Ni O8
• Calculated formula: C32 H36 N4 Ni O8
• SMILES: [Ni]123(OC(=O)c4cc(cc(c4)c4ccc(cc4)c4cc(C(=O)O)cc(c4)C(=O)O[Ni]567[NH]8CCC[NH]7CC[NH]6CCC[NH]5CC8)C(=O)O)([NH]4CCC[NH]3CC[NH]2CCC[NH]1CC4)OC(=O)c1cc(C(=O)O)cc(c1)c1ccc(cc1)c1cc(C(=O)O)cc(c1)C(=O)[O-]
• Title of publication: Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands
• Authors of publication: Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2022
• Journal volume: 1254
• Pages of publication: 132317
• a: 8.7501 ± 0.0002 Å
• b: 9.4842 ± 0.0002 Å
• c: 10.6727 ± 0.0002 Å
• α: 70.743 ± 0.001°
• β: 68.904 ± 0.001°
• γ: 80.513 ± 0.001°
• Cell volume: 779.04 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0241
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes