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Information card for entry 4063571
Preview
| Coordinates | 4063571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [(tpe)Fe(THF)][Li(THF)4] |
|---|---|
| Formula | C61 H82 Fe Li N3 O5 |
| Calculated formula | C61 H82 Fe Li N3 O5 |
| Title of publication | Reductive Coupling of CO Templated by Iron Bound to the Tris(pyrrolide)ethane Scaffold |
| Authors of publication | Sazama, Graham T.; Betley, Theodore A. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 16 |
| Pages of publication | 4315 |
| a | 13.875 ± 0.005 Å |
| b | 24.856 ± 0.009 Å |
| c | 15.973 ± 0.006 Å |
| α | 90° |
| β | 94.945 ± 0.008° |
| γ | 90° |
| Cell volume | 5488 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0838 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1508 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4063571.cif |
| 178530 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/35. |
4063571.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 {}' |
4063571.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063571.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063571.cif |
| 25632 | 2011-09-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4063571, 4063572, 4063573 via cif-deposit CGI script. |
4063571.cif |
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Users of the data should acknowledge the original authors of the
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