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Information card for entry 7224914
Preview
Coordinates | 7224914.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H14 Cl Fe N Ni O3 S4 |
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Calculated formula | C22 H14 Cl Fe N Ni O3 S4 |
SMILES | [Ni]12345[Fe]6([S](Cc7[n]4c(C[S]2c2c(S1)cccc2)cc(Cl)c7)c1ccccc1[S]36)(C#[O])(C#[O])C5=O |
Title of publication | Reactions of dinuclear Ni2 complexes [Ni(RNPyS4)]2 (RNPyS4 = 2,6-bis(2-mercaptophenylthiomethyl-4-R-pyridine) with Fe(CO)3(BDA) (BDA = benzylidene acetone) leading to heterodinuclear NiFe and mononuclear Fe complexes related to the active sites of [NiFe]- and [Fe]-hydrogenases |
Authors of publication | Song, Li-Cheng; Lu, Yu; Meng, Cao; Yang, Xi-Yue |
Journal of publication | RSC Adv. |
Year of publication | 2016 |
a | 13.086 ± 0.003 Å |
b | 13.33 ± 0.003 Å |
c | 13.731 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2395.2 ± 0.9 Å3 |
Cell temperature | 113 K |
Ambient diffraction temperature | 113 K |
Number of distinct elements | 8 |
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 | 0.0597 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1117 |
Weighted residual factors for all reflections included in the refinement | 0.1167 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7224914.html
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