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Information card for entry 2234885
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| Coordinates | 2234885.cif |
|---|---|
| Structure factors | 2234885.hkl |
| Original IUCr paper | HTML |
| Common name | bis[2-(5-(pyridin-3-yl)-1,2,4-triazol-3-yl)pyrazine]copper(II) |
|---|---|
| Chemical name | Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazol-1-ido- κ<i>N</i>^1^]copper(II) |
| Formula | C22 H14 Cu N12 |
| Calculated formula | C22 H14 Cu N12 |
| SMILES | [Cu]12([n]3c(cccc3)c3n1nc(c1cnccn1)n3)[n]1c(cccc1)c1n2nc(c2cnccn2)n1 |
| Title of publication | Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazol-1-ido-κ<i>N</i>^1^]copper(II) |
| Authors of publication | Cong, Lin-Lin; Kang, Min-Yan; Ji, Yu-Fei; Liu, Zhi-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m669 |
| a | 11.9735 ± 0.0004 Å |
| b | 10.7539 ± 0.0003 Å |
| c | 8.0162 ± 0.0003 Å |
| α | 90° |
| β | 106.5 ± 0.004° |
| γ | 90° |
| Cell volume | 989.68 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234885.cif 2234885.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. |
2234885.cif 2234885.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234885.cif 2234885.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. | 2234885.cif 2234885.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234885.cif 2234885.hkl |
| 60391 | 2012-06-14 | cif/ Adding structures of 2234885 via cif-deposit CGI script. |
2234885.cif |
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Users of the data should acknowledge the original authors of the
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