Information card for entry 2237092

Structure parameters

• Chemical name: Hexacarbonyl-2κ^3^<i>C</i>,3κ^3^<i>C</i>-di-μ~3~-sulfido- tetrakis(tetrahydrofuran-1κ<i>O</i>)calciumdiiron(II)(<i>Fe</i>—<i>Fe</i>)
• Formula: C22 H32 Ca Fe2 O10 S2
• Calculated formula: C22 H32 Ca Fe2 O10 S2
• SMILES: [Fe]12([Fe]3([S]2[Ca]([S]13)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Hexacarbonyl-2κ^3^<i>C</i>,3κ^3^<i>C</i>-di-μ~3~-sulfido-tetrakis(tetrahydrofuran-1κ<i>O</i>)calciumdiiron(II)(<i>Fe</i>—<i>Fe</i>)
• Authors of publication: Ogienko, Mikhail A.; Naumov, Dmitry Yu.; Konchenko, Sergey N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1559 - m1560
• a: 10.9189 ± 0.0004 Å
• b: 12.4167 ± 0.0005 Å
• c: 21.4545 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2908.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes