Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019930
Preview
| Coordinates | 7019930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C216 H158 F6 Fe3 N4 Na O30 S2 |
|---|---|
| Calculated formula | C216 H158 F6 Fe3 N4 Na O30 S2 |
| SMILES | C12c3c4oc5cc4ccc3C(c3ccccc13)c1c2c2oc(cc2cc1)c1nc2c(c(c3ccccc3)cc(c2o1)c1ccccc1)C1=[O][Fe]234(OC(=[O][Fe]678([OH2])OC(C(c9ccccc9)(c9ccccc9)c9ccccc9)=[O][Fe](O1)([O]=C(O2)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]36)([OH2])OC(=[O]8)c1c2nc(oc2c(cc1c1ccccc1)c1ccccc1)c1oc2c3C6c8c(C(c9c6c6oc(cc6cc9)c6nc9c(o6)c(cc(c9C(=[O]4)O7)c4ccccc4)c4ccccc4)c3ccc2c1)cccc8)c1c2nc5oc2c(cc1c1ccccc1)c1ccccc1)[OH2].FC(F)(F)S(=O)(=O)[O-].CCCCC.O=S(=O)([O-])C(F)(F)F.c1ccccc1.CCCCC.[Na+].c1ccccc1.c1ccccc1.c1ccccc1 |
| 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 | 26.025 ± 0.002 Å |
| b | 37.392 ± 0.003 Å |
| c | 17.9887 ± 0.0014 Å |
| α | 90° |
| β | 93.539 ± 0.001° |
| γ | 90° |
| Cell volume | 17472 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1526 |
| Residual factor for significantly intense reflections | 0.0976 |
| Weighted residual factors for significantly intense reflections | 0.2645 |
| Weighted residual factors for all reflections included in the refinement | 0.3192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7019930.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 {}' |
7019930.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019930.cif |
| 64361 | 2012-08-12 | cif/ Adding structures of 7019929, 7019930, 7019931 via cif-deposit CGI script. |
7019930.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.