Information card for entry 7026752

Structure parameters

• Formula: C79 H74.5 F6 Mo3 O0.25 P7 S5
• Calculated formula: C79 H74.5 F6 Mo3 O0.25 P7 S5
• Title of publication: Unexpected transformation of a diamagnetic Mo3(μ3-S)(μ-S)3 to a paramagnetic Mo3(μ3-S)2(μ-S)3 cluster core by reaction of [Mo3S4(dppe)3Br3]PF6 with (t)BuSNa.
• Authors of publication: Petrov, Pavel A.; Virovets, Alexander V.; Alberola, Antonio; Llusar, Rosa; Konchenko, Sergey N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 8875 - 8877
• a: 49.6 ± 0.015 Å
• b: 14.189 ± 0.007 Å
• c: 45.975 ± 0.014 Å
• α: 90°
• β: 110.443 ± 0.018°
• γ: 90°
• Cell volume: 30318 ± 2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No