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Information card for entry 2234497
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| Coordinates | 2234497.cif |
|---|---|
| Structure factors | 2234497.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-κ<i>S</i>)methyl]pyridin-2- yl-κ<i>N</i>}methylsulfanyl)pyrimidine]copper(I)]-μ-thiocyanato- κ^2^<i>N</i>:<i>S</i>] |
|---|---|
| Formula | C16 H13 Cu N6 S3 |
| Calculated formula | C16 H13 Cu N6 S3 |
| SMILES | [Cu]1([S](c2ncccn2)Cc2[n]1c(ccc2)CSc1ncccn1)SC#[N][Cu]1(SC#N)[S](c2ncccn2)Cc2[n]1c(ccc2)CSc1ncccn1 |
| Title of publication | <i>catena</i>-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-κ<i>S</i>)methyl]pyridin-2-yl-κ<i>N</i>}methylsulfanyl)pyrimidine]copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>] |
| Authors of publication | Peng, Rong; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m429 |
| a | 11.1706 ± 0.0008 Å |
| b | 8.6735 ± 0.0006 Å |
| c | 19.0956 ± 0.0014 Å |
| α | 90° |
| β | 100.978 ± 0.001° |
| γ | 90° |
| Cell volume | 1816.3 ± 0.2 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181266 (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 2/23/44. |
2234497.cif 2234497.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. |
2234497.cif 2234497.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234497.cif 2234497.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. | 2234497.cif 2234497.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234497.cif 2234497.hkl |
| 55775 | 2012-05-05 | cif/ Adding structures of 2234497 via cif-deposit CGI script. |
2234497.cif |
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Users of the data should acknowledge the original authors of the
structural data.