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Information card for entry 4123807
Preview
| Coordinates | 4123807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H75 Fe2 N4 Na O8.5 P4 S Si2 |
|---|---|
| Calculated formula | C70 H75 Fe2 N4 Na O8 P4 S Si2 |
| SMILES | [N](#N)[Fe]123[S]4c5c(cccc5[Si]56c7c([P]([Fe]46([N]#N)[P](c4ccccc54)(C(C)C)C(C)C)(C(C)C)C(C)C)cccc7)[Si]1(c1c([P]2(C(C)C)C(C)C)cccc1)c1ccccc1[P]3(C(C)C)C(C)C.[Na]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1 |
| Title of publication | Diiron Bridged-Thiolate Complexes That Bind N2 at the Fe(II)Fe(II), Fe(II)Fe(I), and Fe(I)Fe(I) Redox States. |
| Authors of publication | Creutz, Sidney E.; Peters, Jonas C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 23 |
| Pages of publication | 7310 - 7313 |
| a | 14.5315 ± 0.0005 Å |
| b | 14.5632 ± 0.0006 Å |
| c | 23.5306 ± 0.0009 Å |
| α | 80.861 ± 0.001° |
| β | 85.585 ± 0.001° |
| γ | 61.516 ± 0.001° |
| Cell volume | 4321.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.97 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1256 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.2463 |
| Weighted residual factors for all reflections included in the refinement | 0.2716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4123807.cif |
| 141360 | 2015-07-09 | cif/ Updating files of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 Original log message: Adding full bibliography for 4123801--4123807.cif. |
4123807.cif |
| 139015 | 2015-06-10 | cif/ Adding structures of 4123801, 4123802, 4123803, 4123804, 4123805, 4123806, 4123807 via cif-deposit CGI script. |
4123807.cif |
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Users of the data should acknowledge the original authors of the
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