Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065855
Preview
| Coordinates | 4065855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1318 trans-[Fe(PNP-iPr)(CO)2Br]BF4.(C2H5)2O |
|---|---|
| Chemical name | (N,N'-bis(di-isopropylphosphino)-2,6-diaminopyridine)- -trans-bis(carbonyl)-bromo-iron(II) tetrafluoroborate diethylether solvate |
| Formula | C23 H43 B Br F4 Fe N3 O3 P2 |
| Calculated formula | C23 H43 B Br F4 Fe N3 O3 P2 |
| Title of publication | Kinetically Controlled Formation of Octahedraltrans-Dicarbonyl Iron(II) PNP Pincer Complexes: The Decisive Role of Spin-State Changes§ |
| Authors of publication | Benito-Garagorri, David; Alves, Luis Gonçalo; Veiros, Luis F.; Standfest-Hauser, Christina M.; Tanaka, Shinji; Mereiter, Kurt; Kirchner, Karl |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 21 |
| Pages of publication | 4932 |
| a | 11.5251 ± 0.0009 Å |
| b | 24.5644 ± 0.0019 Å |
| c | 42.952 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12160 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178551 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/58. |
4065855.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065855.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065855.cif |
| 33707 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065853, 4065854, 4065855, 4065856, 4065857 via cif-deposit CGI script. |
4065855.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.