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Information card for entry 4313626
Preview
| Coordinates | 4313626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H28 F6 Fe N12 O8 S2 |
|---|---|
| Calculated formula | C38 H28 F6 Fe N11 O9.01 S2 |
| Title of publication | Iron-Promoted Nucleophilic Additions to Diimine-Type Ligands: A Synthetic and Structural Study |
| Authors of publication | Ana Tesouro Vallina; Helen Stoeckli-Evans; Antonia Neels; Jürgen Ensling; Silvio Decurtins |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3374 - 3382 |
| a | 11.5521 ± 0.0009 Å |
| b | 19.1275 ± 0.0009 Å |
| c | 19.795 ± 0.0017 Å |
| α | 90° |
| β | 96.467 ± 0.01° |
| γ | 90° |
| Cell volume | 4346.1 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1533 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for significantly intense reflections | 0.1827 |
| Weighted residual factors for all reflections included in the refinement | 0.2128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.838 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4313626.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4313626.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4313626.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313626.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313626.cif |
| 6695 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313626 via cif-deposit CGI script. |
4313626.cif |
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