Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4306719
Preview
| Coordinates | 4306719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Et4N)3[Fe4S4Cl4].Et4NCl |
|---|---|
| Chemical name | tetrakis(Tetraethylammonium) tetrakis((μ~3~-sulfido)-chloro-iron) chloride |
| Formula | C32 H80 Cl5 Fe4 N4 S4 |
| Calculated formula | C32 H80 Cl5 Fe4 N4 S4 |
| SMILES | C([N+](CC)(CC)CC)C.[S]12[Fe]3456(Cl)[S]7[Fe]8914([S]1[Fe]4258([S]3[Fe]67914Cl)Cl)Cl.[Cl-].C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC |
| Title of publication | A Continuous Symmetry Measure of [4Fe-4S]+ Core Distortions and Analysis of Supramolecular Synthons in Crystal Structures of (Et4N)3[Fe4S4Cl4].Et4NCl at 100 and 295 K |
| Authors of publication | Karl S. Hagen; Mohammad Uddin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 11807 - 11815 |
| a | 12.2784 ± 0.0003 Å |
| b | 12.2784 ± 0.0003 Å |
| c | 16.2649 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2452.08 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| 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 |
|---|---|---|---|
| 179105 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/67. |
4306719.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306719.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306719.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4306719.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.