Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505707
Preview
| Coordinates | 1505707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H11 N6 Ni O2 S4 |
|---|---|
| Calculated formula | C20 H11 N6 Ni O2 S4 |
| SMILES | [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.O=N(=O)c1ccc(C[n+]2ccccc2)cc1 |
| Title of publication | Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate. |
| Authors of publication | Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 15 |
| Pages of publication | 7671 - 7677 |
| a | 12.196 ± 0.002 Å |
| b | 26.506 ± 0.005 Å |
| c | 7.2171 ± 0.0014 Å |
| α | 90° |
| β | 102.83 ± 0.03° |
| γ | 90° |
| Cell volume | 2274.8 ± 0.8 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0624 |
| Weighted residual factors for all reflections included in the refinement | 0.0658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505707.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1505707.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505707.cif |
| 47677 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505707, 1505708, 1505709, 1505710, 1505711, 1505712, 1505713, 1505714, 1505715, 1505716, 1505717, 1505718, 1505719, 1505720, 1505721 via cif-deposit CGI script. |
1505707.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.