Information card for entry 7008201

Structure parameters

• Formula: C17 H15 Cl4 Fe2 Mo O8 P S2
• Calculated formula: C17 H15 Cl4 Fe2 Mo O8 P S2
• SMILES: c12c(c(c(c(c1O[Mo]134(=O)(O2)[S]2[Fe]53(C#[O])(C#[O])(C#[O])[S]1[Fe]425([P](CC)(CC)CC)(C#[O])C#[O])Cl)Cl)Cl)Cl
• Title of publication: Synthesis and structure of the organometallic MFe2(mu3-S)2 clusters (M = Mo or Fe).
• Authors of publication: Han, Jaehong; Coucouvanis, Dimitri
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 7
• Pages of publication: 1234 - 1240
• a: 12.0059 ± 0.0005 Å
• b: 16.1615 ± 0.0006 Å
• c: 14.0452 ± 0.0005 Å
• α: 90°
• β: 103.999 ± 0.001°
• γ: 90°
• Cell volume: 2644.3 ± 0.18 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 8
• 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: 0.1121
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No