Information card for entry 1571978

Structure parameters

• Formula: C68 H118 I2 Mo8 N2 O27
• Calculated formula: C68 H118 I2 Mo8 N2 O27
• Title of publication: Key-to-lock halogen bond-based tetragonal pyramidal association of iodonium cations with the lacune rims of beta-octamolybdate.
• Authors of publication: Soldatova, Natalia S.; Radzhabov, Amirbek D.; Ivanov, Daniil M.; Burguera, Sergi; Frontera, Antonio; Abramov, Pavel A.; Postnikov, Pavel S.; Kukushkin, Vadim Yu
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 12459 - 12472
• a: 15.9198 ± 0.0003 Å
• b: 19.5787 ± 0.0004 Å
• c: 14.946 ± 0.0003 Å
• α: 90°
• β: 98.52 ± 0.002°
• γ: 90°
• Cell volume: 4607.09 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No