Information card for entry 7133889

Structure parameters

• Chemical name: nickel dichloride bis 2,1,3-benzoxadiazole
• Formula: C12 H8 Cl2 N4 Ni O2
• Calculated formula: C12 H8 Cl2 N4 Ni O2
• Title of publication: Ligand solid-solution tuning of magnetic and mechanical properties of the van der Waals metal–organic magnet NiCl2(btd)1–x(bod)x
• Authors of publication: Myatt, Emily; Lata, Simrun; Pitcairn, Jem; Daisenberger, Dominik; Kronawitter, Silva; Hallweger, Sebastian; Kieslich, Gregor; Argent, Stephen; Tidey, Jeremiah P.; Cliffe, Matthew
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 14.1275 ± 0.0019 Å
• b: 14.1275 ± 0.0019 Å
• c: 6.862 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1369.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No