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Information card for entry 4343950
Preview
| Coordinates | 4343950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H35 Fe N21 O3 |
|---|---|
| Calculated formula | C33 H27 Fe N21 O3 |
| SMILES | [Fe]123456(n7nnnc7c7[n]1c(ccc7)c1[n]2c(ccc1)c1n3nnn1)n1nnnc1c1[n]4c(ccc1)c1[n]5c(ccc1)c1n6nnn1.N(CC)(CC)CC.OC.OC.OC |
| Title of publication | Homoleptic Iron(II) Complexes with the Ionogenic Ligand 6,6'-Bis(1H-tetrazol-5-yl)-2,2'-bipyridine: Spin Crossover Behavior in a Singular 2D Spin Crossover Coordination Polymer. |
| Authors of publication | Seredyuk, Maksym; Piñeiro-López, Lucía; Muñoz, M Carmen; Martínez-Casado, Francisco J; Molnár, Gábor; Rodriguez-Velamazán, José Alberto; Bousseksou, Azzedine; Real, José Antonio |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 15 |
| Pages of publication | 7424 - 7432 |
| a | 17.3066 ± 0.0005 Å |
| b | 11.3516 ± 0.0003 Å |
| c | 21.8806 ± 0.0012 Å |
| α | 90° |
| β | 116.25 ± 0.003° |
| γ | 90° |
| Cell volume | 3855.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1809 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4343950.cif |
| 152799 | 2015-08-05 | cif/ Updating files of 4343950, 4343951, 4343952 Original log message: Adding full bibliography for 4343950--4343952.cif. |
4343950.cif |
| 152043 | 2015-07-15 | cif/ Adding structures of 4343950 via cif-deposit CGI script. |
4343950.cif |
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Users of the data should acknowledge the original authors of the
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