Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505546
Preview
| Coordinates | 4505546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | sodium iron(4) dioxo di-HPDTA diacetate |
|---|---|
| Formula | C52 H64 Fe8 N8 Na5 O80 |
| Calculated formula | C52 H64 Fe8 N8 Na5 O80 |
| Title of publication | Cation-Bonding and Protonation of the Fe4-Square Cluster |
| Authors of publication | Hou, Yu; Rodriguez, Mark A.; Nyman, May |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 1422 |
| a | 11.0473 ± 0.0011 Å |
| b | 20.418 ± 0.002 Å |
| c | 11.7437 ± 0.0012 Å |
| α | 90° |
| β | 100.614 ± 0.001° |
| γ | 90° |
| Cell volume | 2603.6 ± 0.5 Å3 |
| Cell temperature | 188 ± 2 K |
| Ambient diffraction temperature | 188 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.1034 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.1981 |
| Weighted residual factors for all reflections included in the refinement | 0.2197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179590 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55. |
4505546.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 {}' |
4505546.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505546.cif |
| 51804 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505546 via cif-deposit CGI script. |
4505546.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.