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Information card for entry 2233195
Preview
| Coordinates | 2233195.cif |
|---|---|
| Structure factors | 2233195.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]nickel(II) decahydrate |
|---|---|
| Formula | C18 H40 N6 Ni O18 |
| Calculated formula | C18 H40 N6 Ni O18 |
| SMILES | [O-]C(=O)c1ccc(cc1)n1cn[n](c1)[Ni]([n]1ncn(c1)c1ccc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O |
| Title of publication | Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]nickel(II) decahydrate |
| Authors of publication | Sun, Weixuan; Yu, Yaqin; Wang, Guanjun; Wu, Xiaohui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m10 |
| a | 25.84 ± 0.003 Å |
| b | 7.8664 ± 0.0008 Å |
| c | 16.8013 ± 0.0017 Å |
| α | 90° |
| β | 112.712 ± 0.001° |
| γ | 90° |
| Cell volume | 3150.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0697 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2233195.cif 2233195.hkl |
| 181253 | 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 2/23/31. |
2233195.cif 2233195.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. |
2233195.cif 2233195.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233195.cif 2233195.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. | 2233195.cif 2233195.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233195.cif 2233195.hkl |
| 32254 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233195 via cif-deposit CGI script. |
2233195.cif |
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Users of the data should acknowledge the original authors of the
structural data.