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Information card for entry 2229765
Preview
| Coordinates | 2229765.cif |
|---|---|
| Structure factors | 2229765.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>catena</i>-Poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N'</i>)copper(II)]- di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] |
|---|---|
| Formula | C14 H8 Cu N4 S2 |
| Calculated formula | C14 H8 Cu N4 S2 |
| SMILES | c1ccc2c3[n]1[Cu]([n]1cccc(cc2)c31)(N=C=S)N=C=S |
| Title of publication | A second polymorph of <i>catena</i>-poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] |
| Authors of publication | Zhang, Shi-Shen; Chen, Li-Jiang; Han, Yi-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m398 |
| a | 14.0353 ± 0.0013 Å |
| b | 10.3081 ± 0.0009 Å |
| c | 10.267 ± 0.0009 Å |
| α | 90° |
| β | 111.034 ± 0.002° |
| γ | 90° |
| Cell volume | 1386.4 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229765.cif 2229765.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229765.cif 2229765.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2229765.cif 2229765.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229765.cif 2229765.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. | 2229765.cif 2229765.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229765.cif 2229765.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229765.cif 2229765.hkl |
| 19237 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229765 via cif-deposit CGI script. |
2229765.cif |
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