Information card for entry 7057784

Structure parameters

• Formula: C70.2 H100.8 Cl3 F6 Mo3 N0.6 O0 P4 S7
• Calculated formula: C70.2 H100.8 Cl3 F6 Mo3 N0.6 P4 S7
• Title of publication: Hemilability of phosphine-thioether ligands coordinated to trinuclear Mo3S4 cluster and its effect on hydrogenation catalysis
• Authors of publication: Gushchin, Artem L.; Shmelev, Nikita Y.; Malysheva, Svetlana F.; Artem’ev, Alexander V.; Belogorlova, Nataliya A.; Abramov, Pavel A.; Kompan’kov, Nikolay B.; Manoury, Eric; Poli, Rinaldo; Sheven, Dmitriy G.; Llusar, Rosa; Sokolov, Maxim N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 21
• Pages of publication: 17708
• a: 14.068 ± 0.002 Å
• b: 17.495 ± 0.003 Å
• c: 17.618 ± 0.003 Å
• α: 90.424 ± 0.003°
• β: 105.595 ± 0.003°
• γ: 99.817 ± 0.004°
• Cell volume: 4108.9 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No