Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543323
Preview
| Coordinates | 1543323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H88 B8 Co4 Fe4 K N68 |
|---|---|
| Calculated formula | C96 H88 B8 Co4 Fe4 K N68 |
| SMILES | [Co]1234([N]#C[Fe]567([n]8n(ccc8)[BH](n8[n]5ccc8)n5[n]6ccc5)C#[N][Co]568([N]#C[Fe]9%10([n]%11n(ccc%11)[BH](n%11[n]9ccc%11)n9[n]%10ccc9)(C#[N]1)C#[N][Co]19%10([N]#C[Fe]%11%12([n]%13n(ccc%13)[BH](n%13[n]%11ccc%13)n%11[n]%12ccc%11)(C#[N]2)C#[N][Co]2%11([N]#C7)([N]#C[Fe]7%12([n]%13n(ccc%13)[BH](n%13[n]7ccc%13)n7[n]%12ccc7)(C#[N]5)C#[N]1)[n]1n(ccc1)[BH](n1[n]%11ccc1)(n1[n]2ccc1)n1nccc1)[n]1n(ccc1)[BH](n1[n]9ccc1)(n1[n]%10ccc1)n1nccc1)[n]1n(ccc1)[BH](n1[n]6ccc1)(n1[n]8ccc1)n1nccc1)[n]1n(ccc1)[BH](n1[n]3ccc1)(n1[n]4ccc1)n1nccc1.[K+] |
| Title of publication | K⊂{[FeII(Tp)(CN)3]4[CoIII(pzTp)]3[CoII(pzTp)]}: a neutral soluble model complex of photomagnetic Prussian blue analogues |
| Authors of publication | Garnier, D.; Jiménez, J.-R.; Li, Y.; von Bardeleben, J.; Journaux, Y.; Augenstein, T.; Moos, E. M. B.; Gamer, M. T.; Breher, F.; Lescouëzec, R. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 4825 |
| a | 16.4051 ± 0.0005 Å |
| b | 17.4587 ± 0.0005 Å |
| c | 29.8313 ± 0.0008 Å |
| α | 84.336 ± 0.002° |
| β | 81.254 ± 0.002° |
| γ | 71.749 ± 0.002° |
| Cell volume | 8008 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0868 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185154 (current) | 2016-08-07 | cif/ Updating files of 1543323 Original log message: Adding full bibliography for 1543323.cif. |
1543323.cif |
| 182953 | 2016-05-14 | cif/ Adding structures of 1543323 via cif-deposit CGI script. |
1543323.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.