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Information card for entry 7036735
Preview
Coordinates | 7036735.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H8 Fe2 O6 Se2 |
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Calculated formula | C10 H8 Fe2 O6 Se2 |
SMILES | C1C(C)C[Se]2[Fe]3(C#[O])(C#[O])([Fe]2(C#[O])([Se]13)(C#[O])C#[O])C#[O] |
Title of publication | Steric effect of the dithiolato linker on the reduction mechanism of [Fe2(CO)6{μ-(XCH2)2CRR'}] hydrogenase models (X = S, Se). |
Authors of publication | Trautwein, Ralf; Almazahreh, Laith R.; Görls, Helmar; Weigand, Wolfgang |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 43 |
Pages of publication | 18780 - 18794 |
a | 8.8367 ± 0.0002 Å |
b | 9.9431 ± 0.0002 Å |
c | 17.1843 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1509.88 ± 0.06 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 5 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0261 |
Residual factor for significantly intense reflections | 0.0249 |
Weighted residual factors for significantly intense reflections | 0.0614 |
Weighted residual factors for all reflections included in the refinement | 0.0622 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7036735.html
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Users of the data should acknowledge the original authors of the
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