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Information card for entry 4077462
Preview
| Coordinates | 4077462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 F3 Fe2 N2 O6 S |
|---|---|
| Calculated formula | C15 H13 F3 Fe2 N2 O6 S |
| Title of publication | Carbon−Fluorine Bond Cleavages and Organoiron Ring Transformations: Reaction of a Perfluorosulfanylvinyldiiron(I) Complex with Amines |
| Authors of publication | Guennou-de Cadenet, Karine; Rumin, René; Pétillon, François Y.; Muir, Kenneth W. |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 1912 |
| a | 8.083 ± 0.0008 Å |
| b | 15.5721 ± 0.0012 Å |
| c | 8.617 ± 0.0005 Å |
| α | 90° |
| β | 116.66 ± 0.006° |
| γ | 90° |
| Cell volume | 969.3 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178663 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74. |
4077462.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4077462.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4077462.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077462.cif |
| 54583 | 2012-04-28 | cif/ Adding structures of 4077461, 4077462, 4077463 via cif-deposit CGI script. |
4077462.cif |
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Users of the data should acknowledge the original authors of the
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