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Information card for entry 1505718
Preview
Coordinates | 1505718.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H11 Au N6 O2 S4 |
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Calculated formula | C20 H11 Au N6 O2 S4 |
SMILES | [Au]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 | 12.237 ± 0.002 Å |
b | 26.762 ± 0.005 Å |
c | 7.3168 ± 0.0015 Å |
α | 90° |
β | 103.6 ± 0.03° |
γ | 90° |
Cell volume | 2329 ± 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 | 0.0741 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.0878 |
Weighted residual factors for all reflections included in the refinement | 0.1095 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
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. |
1505718.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). |
1505718.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505718.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. |
1505718.cif |
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Users of the data should acknowledge the original authors of the
structural data.