Information card for entry 1564588

Structure parameters

• Formula: C72 H81 Cl3 F6 P4 S7 W3
• Calculated formula: C72 H81 Cl3 F6 P4 S7 W3
• SMILES: C1C[P](CCc2ccccc2)(CCc2ccccc2)[W]2345([S]1c1ccccc1)(S[W]1674([S]2[W]257([P](CC[S]2c2ccccc2)(CCc2ccccc2)CCc2ccccc2)(S6)(S3)Cl)([P](CC[S]1c1ccccc1)(CCc1ccccc1)CCc1ccccc1)Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Trinuclear M3S4 cluster complexes with hemilabile phosphino-thioether ligands: Some experimental and theoretical aspects
• Authors of publication: Gushchin, Artem L.; Shmelev, Nikita Y.; Malysheva, Svetlana F.; Artem'ev, Alexander V.; Belogorlova, Nataliya A.; Abramov, Pavel A.; Laricheva, Yuliya A.; Fomenko, Iakov S.; Piryazev, Dmitriy A.; Sheven, Dmitriy G.; Sokolov, Maxim N.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 508
• Pages of publication: 119645
• a: 15.7212 ± 0.0007 Å
• b: 15.7212 ± 0.0007 Å
• c: 59.122 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12654.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No