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Information card for entry 2234677
Preview
| Coordinates | 2234677.cif |
|---|---|
| Structure factors | 2234677.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4- triazol-1-ido-κ<i>N</i>^1^]cobalt(II) methanol disolvate |
|---|---|
| Formula | C24 H26 Co N12 O4 |
| Calculated formula | C24 H26 Co N12 O4 |
| SMILES | c1(c2ccncc2)nn2[Co]3([n]4ccncc4c2n1)([n]1ccncc1c1n3nc(c2ccncc2)n1)([OH2])[OH2].OC.OC |
| Title of publication | Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^]cobalt(II) methanol disolvate |
| Authors of publication | Bi, Yan; Wu, Na; Chen, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m600 |
| a | 11.462 ± 0.009 Å |
| b | 7.121 ± 0.005 Å |
| c | 16.116 ± 0.012 Å |
| α | 90° |
| β | 95.418 ± 0.014° |
| γ | 90° |
| Cell volume | 1309.5 ± 1.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0632 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181268 (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 2/23/46. |
2234677.cif 2234677.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. |
2234677.cif 2234677.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234677.cif 2234677.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. | 2234677.cif 2234677.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234677.cif 2234677.hkl |
| 60157 | 2012-06-14 | cif/ Adding structures of 2234677 via cif-deposit CGI script. |
2234677.cif |
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Users of the data should acknowledge the original authors of the
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