Information card for entry 7063073

Structure parameters

• Formula: C36 H40 Br4 Cl4 Ni4 O16
• Calculated formula: C36 H40 Br4 Cl4 Ni4 O16
• SMILES: [Ni]123([O]=Cc4c(O1)c(Br)cc(Cl)c4)([O]1([Ni]45([O]=Cc6c(O4)c(Br)cc(Cl)c6)([O]3([Ni]34([O]=Cc6c(O3)c(Br)cc(Cl)c6)([O]2([Ni]21([O]=Cc1c(O2)c(Br)cc(c1)Cl)([O]54C)[OH]C)C)[OH]C)C)[OH]C)C)[OH]C
• Title of publication: Synthesis, characterization and magnetic properties of halogenated tetranuclear cubane-like nickel(ii) complexes
• Authors of publication: Aryaeifar, Mahnaz; Rudbari, Hadi Amiri; Moreno-Pineda, Eufemio; Cuevas-Vicario, José V.; Paul, Sagar; Schulze, Michael; Wernsdorfer, Wolfgang; Lloret, Francisco; Moini, Nakisa; Blacque, Olivier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 3603 - 3613
• a: 17.1504 ± 0.0012 Å
• b: 18.407 ± 0.0014 Å
• c: 15.3957 ± 0.0012 Å
• α: 90°
• β: 90.952 ± 0.003°
• γ: 90°
• Cell volume: 4859.6 ± 0.6 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 6
• 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: 0.116
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No