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Information card for entry 2236036
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| Coordinates | 2236036.cif |
|---|---|
| Structure factors | 2236036.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(thiocyanato-κ<i>N</i>)bis[6-(4<i>H</i>-1,2,4-triazol-4-yl- κ<i>N</i>^1^)pyridin-2-amine]cadmium |
|---|---|
| Formula | C16 H18 Cd N12 O2 S2 |
| Calculated formula | C16 H18 Cd N12 O2 S2 |
| SMILES | c1[n]([Cd]([OH2])([n]2cn(cn2)c2cccc(n2)N)(N=C=S)(N=C=S)[OH2])ncn1c1cccc(n1)N |
| Title of publication | Diaquabis(thiocyanato-κ<i>N</i>)bis[6-(4<i>H</i>-1,2,4-triazol-4-yl-κ<i>N</i>^1^)pyridin-2-amine]cadmium |
| Authors of publication | Liu, Yuan-Yuan; Yang, Pan; Ding, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1095 - m1096 |
| a | 7.5586 ± 0.0015 Å |
| b | 7.5876 ± 0.0015 Å |
| c | 11.311 ± 0.002 Å |
| α | 106.859 ± 0.002° |
| β | 95.79 ± 0.002° |
| γ | 110.883 ± 0.002° |
| Cell volume | 564.7 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0181 |
| Residual factor for significantly intense reflections | 0.0172 |
| Weighted residual factors for significantly intense reflections | 0.0453 |
| Weighted residual factors for all reflections included in the refinement | 0.0457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181282 (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 2/23/60. |
2236036.cif 2236036.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. |
2236036.cif 2236036.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236036.cif 2236036.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. | 2236036.cif 2236036.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236036.cif 2236036.hkl |
| 66124 | 2012-09-06 | cif/ Adding structures of 2236036 via cif-deposit CGI script. |
2236036.cif |
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Users of the data should acknowledge the original authors of the
structural data.