Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240184
Preview
| Coordinates | 2240184.cif |
|---|---|
| Structure factors | 2240184.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis[1-(4-bromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II) |
|---|---|
| Formula | C32 H22 Br2 N6 Ni S4 |
| Calculated formula | C32 H22 Br2 N6 Ni S4 |
| SMILES | C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.Brc1ccc(cc1)C[n+]1ccccc1.c1(ccc(cc1)C[n+]1ccccc1)Br |
| Title of publication | Crystal structure of bis[1-(4-bromobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')nickelate(II) |
| Authors of publication | Zeng, Dong; Yang, Shui-Bin; Tian, Zheng-Fang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | m395 - m396 |
| a | 9.783 ± 0.002 Å |
| b | 11.962 ± 0.003 Å |
| c | 14.858 ± 0.003 Å |
| α | 90° |
| β | 97.385 ± 0.007° |
| γ | 90° |
| Cell volume | 1724.3 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0703 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240184.cif 2240184.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240184.cif 2240184.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240184.cif 2240184.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240184.cif 2240184.hkl |
| 126937 | 2014-11-12 | cif/ hkl/ Adding structures of 2240184 via cif-deposit CGI script. |
2240184.cif 2240184.hkl |
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.