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Information card for entry 4114689
Preview
| Coordinates | 4114689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 00348 |
|---|---|
| Formula | C40 H52 F12 Fe2 N8 O12 S4 |
| Calculated formula | C40 H52 F12 Fe2 N8 O12 S4 |
| Title of publication | Olefin Cis-Dihydroxylation versus Epoxidation by Non-Heme Iron Catalysts: Two Faces of an FeIII-OOH Coin |
| Authors of publication | Kui Chen; Miquel Costas; Jinheung Kim; Adrianne K. Tipton; Lawrence Que |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 3026 - 3035 |
| a | 16.353 ± 0.002 Å |
| b | 18.707 ± 0.003 Å |
| c | 18.231 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5577.1 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114689.cif |
| 178917 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46. |
4114689.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114689.cif |
| 68030 | 2012-10-15 | cif/ Adding structures of 4114689 via cif-deposit CGI script. |
4114689.cif |
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Users of the data should acknowledge the original authors of the
structural data.