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Information card for entry 2232901
Preview
| Coordinates | 2232901.cif |
|---|---|
| Structure factors | 2232901.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1<i>H</i>-benzotriazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)(2,2'- bipyridyl-κ^2^<i>N</i>,<i>N</i>)cadmium |
|---|---|
| Formula | C22 H16 Cd N8 O6 S2 |
| Calculated formula | C22 H16 Cd N8 O6 S2 |
| SMILES | c12cccc3c2[n](n[nH]3)[Cd]23(OS1(=O)=O)([n]1c4c(cccc4[nH]n1)S(=O)(=O)O3)[n]1ccccc1c1[n]2cccc1 |
| Title of publication | Bis(1<i>H</i>-benzotriazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')cadmium |
| Authors of publication | Zhu, Xiao-Hong; Cheng, Xiao-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1699 |
| a | 8.148 ± 0.004 Å |
| b | 17.207 ± 0.007 Å |
| c | 17.72 ± 0.008 Å |
| α | 90° |
| β | 103.29 ± 0.01° |
| γ | 90° |
| Cell volume | 2417.9 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (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 2/23/29. |
2232901.cif 2232901.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. |
2232901.cif 2232901.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232901.cif 2232901.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. | 2232901.cif 2232901.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232901.cif 2232901.hkl |
| 31785 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232901 via cif-deposit CGI script. |
2232901.cif |
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Users of the data should acknowledge the original authors of the
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