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Information card for entry 7204889
Preview
| Coordinates | 7204889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (TPA)4[Cu8(i-mnt)6],2MeCN |
|---|---|
| Chemical name | tetrakis-tetrapropylamonium-hexa-iso-maleonitrile- octa-cuprate(I)bis-acetonitrile solvate |
| Formula | C76 H118 Cu8 N18 S12 |
| Calculated formula | C76 H118 Cu8 N18 S12 |
| SMILES | C1(=C(C#N)C#N)[S]2[Cu]3456[S]7C(=C(C#N)C#N)[S]8[Cu]9%10%114[S]3C(=C(C#N)C#N)[S]3[Cu]4%12%13%10[S]%10C(=C(C#N)C#N)[S]%14[Cu]%15%16%17([S]%18C(=C(C#N)C#N)[S]%19[Cu]57%17([S]1%15)[Cu]18%11%19[S](C(=C(C#N)C#N)[S]94)[Cu]%12%10%16%181)[Cu]263%13%14.C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.CC#N.C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.CC#N |
| Title of publication | Radical cation salts of TTF derivatives incorporating the maleonitriledithiolate copper cluster anion [Cu8(i-mnt)6]4? |
| Authors of publication | Perruchas, Sandrine; Boubekeur, Kamal; Auban-Senzier, Pascale |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2004 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 3509 |
| a | 15.1447 ± 0.0008 Å |
| b | 21.8075 ± 0.0012 Å |
| c | 15.6767 ± 0.0008 Å |
| α | 90° |
| β | 107.16 ± 0.006° |
| γ | 90° |
| Cell volume | 4947 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1239 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180379 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/48. |
7204889.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7204889.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204889.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204889.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204889.cif |
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