Information card for entry 2017027

Structure parameters

• Chemical name: di-μ~3~-chlorido-di-μ~3~-hydroxido-tetrakis[(η^3^- allyl)dicarbonylmolybdenum(II)]‒9-fluorenone‒tetrahydrofuran (1/1/1)
• Formula: C37 H38 Cl2 Mo4 O12
• Calculated formula: C37 H38 Cl2 Mo4 O12
• SMILES: [Mo]1234([Cl]5[Mo]678([Cl]9[Mo]%10%11([OH]16)([OH]2[Mo]1259(C#[O])(C#[O])[CH2]=[CH]1C2)(C#[O])(C#[O])[CH2]=[CH]%10C%11)(C#[O])(C#[O])[CH2]=[CH]7C8)(C#[O])(C#[O])[CH2]=[CH]3C4.O1CCCC1.O=C1c2c(cccc2)c2c1cccc2
• Title of publication: Mo~4~(η^3^-allyl)~4~Cl~2~(OH)~2~(CO)~8~: the first cubane-type Mo^2+^ organometallic complex with μ~3~-OH and μ~3~-Cl bridges
• Authors of publication: Amarante, Tatiana R.; Gonçalves, Isabel S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m168 - m170
• a: 46.383 ± 0.003 Å
• b: 10.3975 ± 0.0006 Å
• c: 17.3531 ± 0.0012 Å
• α: 90°
• β: 104.133 ± 0.004°
• γ: 90°
• Cell volume: 8115.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes