Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4325084
Preview
| Coordinates | 4325084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H50 Cl4 Fe2 N16 O3 |
|---|---|
| Calculated formula | C34 H50 Cl4 Fe2 N16 O3 |
| SMILES | [Fe]12345[n]6ccccc6C[NH]1Cc1[n]2[n]2[Fe]678([NH](Cc2n1N)Cc1[n]6cccc1)[n]1[n]5c(n(N)c1C[NH]7Cc1[n]8cccc1)C[NH]4Cc1[n]3cccc1.[Cl-].[Cl-].[Cl-].[Cl-].OC.OC.O |
| Title of publication | Effect of Counteranion X on the Spin Crossover Properties of a Family of Diiron(II) Triazole Complexes [FeII2(PMAT)2](X)4 |
| Authors of publication | Jonathan A. Kitchen; Nicholas G. White; Guy N. L. Jameson; Jeffery L. Tallon; Sally Brooker |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 4586 - 4597 |
| a | 11.598 ± 0.002 Å |
| b | 13.741 ± 0.003 Å |
| c | 15.781 ± 0.004 Å |
| α | 64.688 ± 0.012° |
| β | 87.483 ± 0.014° |
| γ | 67.086 ± 0.012° |
| Cell volume | 2071.3 ± 0.8 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1477 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.2251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4325084.cif |
| 179353 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50. |
4325084.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325084.cif |
| 43536 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4325084 via cif-deposit CGI script. |
4325084.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.