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Information card for entry 2232902
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| Coordinates | 2232902.cif |
|---|---|
| Structure factors | 2232902.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1<i>H</i>-benzotriazole-7-sulfonato-κ<i>O</i>)bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')cadmium dihydrate |
|---|---|
| Formula | C36 H28 Cd N10 O8 S2 |
| Calculated formula | C36 H28 Cd N10 O8 S2 |
| SMILES | c1(c2c(ccc1)nn[nH]2)S(=O)(=O)O[Cd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OS(=O)(=O)c1c2c(ccc1)nn[nH]2.O.O |
| Title of publication | Bis(1<i>H</i>-benzotriazole-7-sulfonato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium dihydrate |
| 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 | m1698 |
| a | 7.5675 ± 0.0016 Å |
| b | 10.238 ± 0.002 Å |
| c | 11.974 ± 0.002 Å |
| α | 79.852 ± 0.002° |
| β | 77.948 ± 0.003° |
| γ | 84.092 ± 0.003° |
| Cell volume | 890.9 ± 0.3 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2232902.cif 2232902.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. |
2232902.cif 2232902.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232902.cif 2232902.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. | 2232902.cif 2232902.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232902.cif 2232902.hkl |
| 31786 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232902 via cif-deposit CGI script. |
2232902.cif |
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Users of the data should acknowledge the original authors of the
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