Information card for entry 7039639

Structure parameters

• Common name: [Fe2MoSO3] cluster 1
• Chemical name: [Fe2MoSO3] cluster 1
• Formula: C49 H42 Cl6 Fe2 Mo O P2 S3
• Calculated formula: C49 H42 Cl6 Fe2 Mo O P2 S3
• SMILES: [Mo]12(S[Fe](Cl)(Cl)[S]1[Fe](Cl)(Cl)S2)=O.ClCCl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Inorganic clusters with a [Fe2MoOS3] core-a functional model for acetylene reduction by nitrogenases.
• Authors of publication: Yoshimoto, Koji; Yatabe, Takeshi; Matsumoto, Takahiro; Tran, Viet-Ha; Robertson, Andrew; Nakai, Hidetaka; Asazawa, Koichiro; Tanaka, Hirohisa; Ogo, Seiji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 37
• Pages of publication: 14620 - 14627
• a: 11.0488 ± 0.0009 Å
• b: 11.3558 ± 0.0008 Å
• c: 21.8846 ± 0.0015 Å
• α: 72.64 ± 0.005°
• β: 82.078 ± 0.007°
• γ: 79.764 ± 0.006°
• Cell volume: 2568.5 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No