Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2230188
Preview
| Coordinates | 2230188.cif |
|---|---|
| Structure factors | 2230188.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Fluorobenzyl)quinolinium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>,<i>S</i>')\ nickelate(III) |
|---|---|
| Formula | C22 H13 F N Ni S10 |
| Calculated formula | C22 H13 F N Ni S10 |
| SMILES | [Ni]12(SC3=C(SC(=S)S3)S1)SC1=C(S2)SC(=S)S1.c1(ccccc1C[n+]1cccc2ccccc12)F |
| Title of publication | 1-(2-Fluorobenzyl)quinolinium bis(2-sulfanylidene-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(III) |
| Authors of publication | Shan, Wen-Wen; Zhang, Peng; Hu, Xi-Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m634 |
| a | 8.74 ± 0.003 Å |
| b | 12.464 ± 0.004 Å |
| c | 12.464 ± 0.004 Å |
| α | 76.103 ± 0.004° |
| β | 81.491 ± 0.006° |
| γ | 81.491 ± 0.006° |
| Cell volume | 1294.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0849 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230188.cif 2230188.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230188.cif 2230188.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230188.cif 2230188.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230188.cif 2230188.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230188.cif 2230188.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230188.cif 2230188.hkl |
| 20267 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230188 via cif-deposit CGI script. |
2230188.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.