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Information card for entry 2230256
Preview
| Coordinates | 2230256.cif |
|---|---|
| Structure factors | 2230256.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquabis[2-(4-pyridylsulfanyl)acetato-κ<i>N</i>]nickel(II) |
|---|---|
| Formula | C14 H20 N2 Ni O8 S2 |
| Calculated formula | C14 H20 N2 Ni O8 S2 |
| SMILES | c1(cc[n](cc1)[Ni]([n]1ccc(cc1)SCC(=O)[O-])([OH2])([OH2])([OH2])[OH2])SCC(=O)[O-] |
| Title of publication | Tetraaquabis[2-(4-pyridylsulfanyl)acetato-κ<i>N</i>]nickel(II) |
| Authors of publication | Wang, Jing-Yi; Wang, Xiu-Guang; Zhao, Xiao-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m795 |
| a | 6.3577 ± 0.0004 Å |
| b | 7.033 ± 0.0005 Å |
| c | 11.7624 ± 0.0008 Å |
| α | 92.713 ± 0.001° |
| β | 103.44 ± 0.001° |
| γ | 115.12 ± 0.001° |
| Cell volume | 456.75 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0239 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| 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 |
|---|---|---|---|
| 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. |
2230256.cif 2230256.hkl |
| 181224 | 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 2/23/02. |
2230256.cif 2230256.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. |
2230256.cif 2230256.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230256.cif 2230256.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. | 2230256.cif 2230256.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230256.cif 2230256.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230256.cif 2230256.hkl |
| 22227 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230256 via cif-deposit CGI script. |
2230256.cif |
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Users of the data should acknowledge the original authors of the
structural data.