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Information card for entry 7019929
Preview
| Coordinates | 7019929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H40 Cl4 N2 O8 |
|---|---|
| Calculated formula | C66 H40 Cl4 N2 O8 |
| SMILES | o1c2c(nc1c1oc3c4c(C5c6ccc7c(oc(c8oc9c(n8)c(c(cc9c8ccccc8)c8ccccc8)C(=O)O)c7)c6C4c4ccccc54)ccc3c1)c(C(=O)O)c(cc2c1ccccc1)c1ccccc1.ClCCl.ClCCl |
| Title of publication | A C(2)-symmetric, basic Fe(iii) carboxylate complex derived from a novel triptycene-based chelating carboxylate ligand. |
| Authors of publication | Li, Yang; Wilson, Justin J.; Do, Loi H.; Apfel, Ulf-Peter; Lippard, Stephen J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 31 |
| Pages of publication | 9272 - 9275 |
| a | 11.9567 ± 0.0016 Å |
| b | 13.8268 ± 0.0019 Å |
| c | 16.05 ± 0.002 Å |
| α | 85.563 ± 0.002° |
| β | 80.664 ± 0.002° |
| γ | 84.676 ± 0.002° |
| Cell volume | 2601.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0895 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.1661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179903 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/99. |
7019929.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 {}' |
7019929.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019929.cif |
| 64361 | 2012-08-12 | cif/ Adding structures of 7019929, 7019930, 7019931 via cif-deposit CGI script. |
7019929.cif |
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Users of the data should acknowledge the original authors of the
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