Information card for entry 7060423

Structure parameters

• Formula: C68 H78 N16 Ni5 O12
• Calculated formula: C68 H78 N16 Ni5 O12
• Title of publication: Discrete unusual mixed-bridged trinuclear CoIII2CoII and pentanuclear NiII coordination complexes supported by a phenolate-based ligand: theoretical and experimental magneto-structural study
• Authors of publication: Richa,; Rathnam, Muni; Kumar, Akhilesh; Verma, Indresh; Kłak, Julia; Cano, Joan; Mota, Antonio J.; Rajput, Amit; Arora, Himanshu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 6053 - 6066
• a: 21.3768 ± 0.0007 Å
• b: 11.2447 ± 0.0003 Å
• c: 30.5394 ± 0.0014 Å
• α: 90°
• β: 105.3 ± 0.004°
• γ: 90°
• Cell volume: 7080.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No