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Information card for entry 2242866
Preview
| Coordinates | 2242866.cif |
|---|---|
| Structure factors | 2242866.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-carbonyl-tricarbonyl[2,8,9-tris(pyridin-2-ylmethyl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane]ironnickel |
|---|---|
| Formula | C29 H30 Fe N7 Ni O5 P |
| Calculated formula | C29 H30 Fe N7 Ni O5 P |
| SMILES | [Ni]1234([Fe](C3=O)(C4=O)(C#[O])(C#[O])C#[O])[P]34N(CCN(CCN3Cc3[n]1cccc3)CCN4Cc1[n]2cccc1)Cc1ncccc1 |
| Title of publication | Crystal structure of NiFe(CO)~5~[tris(pyridylmethyl)azaphosphatrane]: a synthetic mimic of the NiFe hydrogenase active site incorporating a pendant pyridine base |
| Authors of publication | Sutthirat, Natwara; Ziller, Joseph W.; Yang, Jenny Y.; Thammavongsy, Zachary |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 438 - 442 |
| a | 11.5584 ± 0.0015 Å |
| b | 12.9709 ± 0.0017 Å |
| c | 20.761 ± 0.003 Å |
| α | 90° |
| β | 103.161 ± 0.0016° |
| γ | 90° |
| Cell volume | 3030.8 ± 0.7 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0285 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214087 (current) | 2019-03-12 | cif/ hkl/ Adding structures of 2242866 via cif-deposit CGI script. |
2242866.cif 2242866.hkl |
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Users of the data should acknowledge the original authors of the
structural data.