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Information card for entry 2233002
Preview
| Coordinates | 2233002.cif |
|---|---|
| Structure factors | 2233002.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4- triazolido-κ<i>N</i>^1^]cadmium |
|---|---|
| Formula | C22 H18 Cd N12 O2 |
| Calculated formula | C22 H18 Cd N12 O2 |
| SMILES | c1c[n]2c(cn1)c1n([Cd]32([n]2ccncc2c2n3nc(c3cccnc3)n2)([OH2])[OH2])nc(c2cccnc2)n1 |
| Title of publication | Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-3-(pyridin-3-yl)-1,2,4-triazolido-κ<i>N</i>^1^]cadmium |
| Authors of publication | Yang, Jing-Jing; Zhao, Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1690 |
| a | 8.64 ± 0.005 Å |
| b | 5.684 ± 0.003 Å |
| c | 23.157 ± 0.013 Å |
| α | 90° |
| β | 99.102 ± 0.006° |
| γ | 90° |
| Cell volume | 1122.9 ± 1.1 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (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 2/23/30. |
2233002.cif 2233002.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. |
2233002.cif 2233002.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233002.cif 2233002.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. | 2233002.cif 2233002.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233002.cif 2233002.hkl |
| 31895 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233002 via cif-deposit CGI script. |
2233002.cif |
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Users of the data should acknowledge the original authors of the
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