Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7031545
Preview
| Coordinates | 7031545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-P,N-[Fe(PN^H^-Ph)~3~]Br~2~ (5b) |
|---|---|
| Formula | C51 H45 Br2 Fe N6 P3 |
| Calculated formula | C51 H45 Br2 Fe N6 P3 |
| SMILES | [Br-].[Br-].[Fe]123([P](Nc4[n]1cccc4)(c1ccccc1)c1ccccc1)([P](Nc1[n]2cccc1)(c1ccccc1)c1ccccc1)[P](Nc1[n]3cccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems. |
| Authors of publication | Holzhacker, Christian; Calhorda, Maria José; Gil, Adrià; Carvalho, Maria Deus; Ferreira, Liliana P.; Stöger, Berthold; Mereiter, Kurt; Weil, Matthias; Müller, Danny; Weinberger, Peter; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 29 |
| Pages of publication | 11152 - 11164 |
| a | 32.0762 ± 0.0014 Å |
| b | 35.738 ± 0.002 Å |
| c | 19.252 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 22069 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for significantly intense reflections | 1.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288070 (current) | 2023-12-06 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9818. This change affected only the misspelt variants of the '_atom_site_site_symmetry_multiplicity' and '_atom_site_refinement_flag' data names. |
7031545.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7031545.cif |
| 118929 | 2014-07-03 | cif/ Adding structures of 7031544, 7031545, 7031546 via cif-deposit CGI script. |
7031545.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.