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Information card for entry 2209078
Preview
Coordinates | 2209078.cif |
---|---|
Structure factors | 2209078.hkl |
Original IUCr paper | HTML |
Chemical name | [μ~2~-η^5^,η^5^-1,1'-(propane-1,3-diyldicarbonyl)dicyclopentadienyl]- μ~3~-thio-heptacarbonylirondimolybdenum(2 Fe—Mo, Mo—Mo) |
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Formula | C22 H14 Fe Mo2 O9 S |
Calculated formula | C22 H14 Fe Mo2 O9 S |
SMILES | [Mo]1234567([Mo]89%10%11%12([Fe]1(C#[O])(C#[O])(C#[O])[S]7%12)([c]1([cH]8[cH]9[cH]%10[cH]%111)C(=O)CCCC(=O)[c]15[cH]4[cH]3[cH]2[cH]61)(C#[O])C#[O])(C#[O])C#[O] |
Title of publication | A novel organometallic macrocycle containing a tetrahedral Mo~2~Fe(μ~3~-S) cluster core |
Authors of publication | Guo, Dian-Shun; Gao, Yong-Hong; Zhang, Xiao-Ling; Ma, Jian-Ping |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | m1285 - m1286 |
a | 10.123 ± 0.002 Å |
b | 18.835 ± 0.004 Å |
c | 12.326 ± 0.002 Å |
α | 90° |
β | 105.255 ± 0.002° |
γ | 90° |
Cell volume | 2267.3 ± 0.8 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0225 |
Residual factor for significantly intense reflections | 0.02 |
Weighted residual factors for significantly intense reflections | 0.0497 |
Weighted residual factors for all reflections included in the refinement | 0.051 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2209078.html
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