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Information card for entry 1506393
Preview
| Coordinates | 1506393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H11 I N5 Ni S4 |
|---|---|
| Calculated formula | C20 H11 I N5 Ni S4 |
| SMILES | Ic1ccc(C[n+]2ccccc2)cc1.[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N |
| Title of publication | Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2]. |
| Authors of publication | Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 35 |
| Pages of publication | 16610 - 16615 |
| a | 7.565 ± 0.012 Å |
| b | 26.64 ± 0.04 Å |
| c | 12 ± 0.03 Å |
| α | 90° |
| β | 102.64 ± 0.06° |
| γ | 90° |
| Cell volume | 2360 ± 8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
1506393.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). |
1506393.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506393.cif |
| 50281 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506393, 1506394, 1506395, 1506396 via cif-deposit CGI script. |
1506393.cif |
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Users of the data should acknowledge the original authors of the
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