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Information card for entry 2230887
Preview
| Coordinates | 2230887.cif |
|---|---|
| Structure factors | 2230887.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II) |
|---|---|
| Formula | C30 H38 Cu N8 S4 |
| Calculated formula | C30 H38 Cu N8 S4 |
| SMILES | C1(=C(C#N)S[Cu]2(S1)SC(=C(C#N)S2)C#N)C#N.c1(cc[n+](CCCCCC)cc1)N.c1(cc[n+](cc1)CCCCCC)N |
| Title of publication | Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II) |
| Authors of publication | Liu, Qi; Liu, Jianlan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m916 |
| a | 13.3648 ± 0.0009 Å |
| b | 10.0768 ± 0.0004 Å |
| c | 13.855 ± 0.0008 Å |
| α | 90° |
| β | 111.902 ± 0.008° |
| γ | 90° |
| Cell volume | 1731.24 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181230 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/08. |
2230887.cif 2230887.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230887.cif 2230887.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230887.cif 2230887.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230887.cif 2230887.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230887.cif 2230887.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230887.cif 2230887.hkl |
| 23211 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230887 via cif-deposit CGI script. |
2230887.cif |
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Users of the data should acknowledge the original authors of the
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