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Information card for entry 2235338
Preview
| Coordinates | 2235338.cif |
|---|---|
| Structure factors | 2235338.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato- κ^2^<i>N</i>,<i>N</i>'}nickel(II) tetrahydrate |
|---|---|
| Formula | C24 H30 N4 Ni O12 S2 |
| Calculated formula | C24 H30 N4 Ni O12 S2 |
| SMILES | [Ni]12([N](c3ccc(S(=O)(=O)[O-])cc3)=Cc3cccc[n]13)([N](c1ccc(S(=O)(=O)[O-])cc1)=Cc1cccc[n]21)([OH2])[OH2].O.O.O.O |
| Title of publication | Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-κ^2^<i>N</i>,<i>N</i>'}nickel(II) tetrahydrate |
| Authors of publication | Li, Chao-Zhu; Huang, Xue-Ren |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m809 - m810 |
| a | 13.865 ± 0.002 Å |
| b | 11.531 ± 0.0018 Å |
| c | 18.86 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3015.3 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235338.cif 2235338.hkl |
| 181275 | 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 2/23/53. |
2235338.cif 2235338.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. |
2235338.cif 2235338.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235338.cif 2235338.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. | 2235338.cif 2235338.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235338.cif 2235338.hkl |
| 62025 | 2012-07-05 | cif/ Adding structures of 2235338 via cif-deposit CGI script. |
2235338.cif |
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Users of the data should acknowledge the original authors of the
structural data.