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Information card for entry 2235586
Preview
| Coordinates | 2235586.cif |
|---|---|
| Structure factors | 2235586.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaqua{5-[(pyridin-2-ylmethylidene)amino]benzene-1,3-dicarboxylato- κ^2^<i>N</i>,<i>N</i>'}nickel(II) tetrahydrate |
|---|---|
| Formula | C14 H24 N2 Ni O12 |
| Calculated formula | C14 H24 N2 Ni O12 |
| SMILES | [Ni]1([N](c2cc(cc(c2)C(=O)[O-])C(=O)[O-])=Cc2[n]1cccc2)([OH2])([OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Tetraaqua{5-[(pyridin-2-ylmethylidene)amino]benzene-1,3-dicarboxylato-κ^2^<i>N</i>,<i>N</i>'}nickel(II) tetrahydrate |
| Authors of publication | Wang, Huan-Huan; Duan, Guang-He; Wang, Lin; Xie, Ya-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m964 |
| a | 10.998 ± 0.002 Å |
| b | 7.4536 ± 0.0015 Å |
| c | 12.271 ± 0.003 Å |
| α | 90° |
| β | 95.86 ± 0.03° |
| γ | 90° |
| Cell volume | 1000.7 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections included in the refinement | 0.0436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2235586.cif 2235586.hkl |
| 181277 | 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 2/23/55. |
2235586.cif 2235586.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. |
2235586.cif 2235586.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235586.cif 2235586.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. | 2235586.cif 2235586.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235586.cif 2235586.hkl |
| 64056 | 2012-08-11 | cif/ Adding structures of 2235586 via cif-deposit CGI script. |
2235586.cif |
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Users of the data should acknowledge the original authors of the
structural data.