Information card for entry 7249557

Structure parameters

• Formula: C432 H360 N24 Ni24 O126 S24
• Calculated formula: C432 H360 N24 Ni24 O126 S24
• Title of publication: Synthesis, crystal structure, and gas sorption studies of two neutral octahedral {MII24}-cages built from sulfonylcalix[4]arene tetranuclear clusters and triazine linkers
• Authors of publication: Khariushin, Ivan V.; Bulach, Véronique; Ward, Jas S.; Rissanen, Kari; Solovieva, Svetlana E.; Antipin, Igor S.; Ovsyannikov, Alexander S.; Ferlay, Sylvie
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 48
• Pages of publication: 6789 - 6795
• a: 32.9311 ± 0.0003 Å
• b: 32.9311 ± 0.0003 Å
• c: 54.0192 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 58581.5 ± 1 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2632
• Weighted residual factors for all reflections included in the refinement: 0.2982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No