Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084073
Preview
| Coordinates | 4084073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Fe(MeCN)2(1a)](BF4)2 (10a) |
|---|---|
| Formula | C40 H47 B2 F8 Fe N5 P2 |
| Calculated formula | C40 H47 B2 F8 Fe N5 P2 |
| SMILES | [Fe]123([P@@]4(c5c(C[NH]2[C@@H]2[C@@H]([NH]3Cc3c([P@@]1(CC4)c1ccccc1)cccc3)CCCC2)cccc5)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC |
| Title of publication | Chiral Macrocyclic N2P2Ligands and Iron(II): A Marriage of Interest |
| Authors of publication | Bigler, Raphael; Otth, Elisabeth; Mezzetti, Antonio |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 15 |
| Pages of publication | 4086 |
| a | 10.9951 ± 0.0002 Å |
| b | 16.9467 ± 0.0004 Å |
| c | 11.7348 ± 0.0003 Å |
| α | 90° |
| β | 113.012 ± 0.001° |
| γ | 90° |
| Cell volume | 2012.55 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084073.cif |
| 178729 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40. |
4084073.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 {}' |
4084073.cif |
| 123086 | 2014-09-06 | cif/ Updating files of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 Original log message: Adding full bibliography for 4084068--4084074.cif. |
4084073.cif |
| 120704 | 2014-07-24 | cif/ Adding structures of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 via cif-deposit CGI script. |
4084073.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.