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Information card for entry 2238519
Preview
| Coordinates | 2238519.cif |
|---|---|
| Structure factors | 2238519.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dipotassium tetraaquabis(μ-citrato-κ^4^<i>O</i>:<i>O</i>',<i>O</i>'',<i>O</i>''')nickelate(II) tetrahydrate |
|---|---|
| Formula | C12 H26 K2 Ni2 O22 |
| Calculated formula | C12 H26 K2 Ni2 O22 |
| SMILES | C1C(=O)O[Ni]23([OH]C(CC(=O)O2)(C(=O)O3)CC(=O)O[Ni]23(OC(=O)CC1(C(=O)O3)[OH]2)([OH2])[OH2])([OH2])[OH2].[K+].O.O.[K+].O.O |
| Title of publication | Dipotassium tetraaquabis(μ-citrato-κ^4^<i>O</i>:<i>O</i>',<i>O</i>'',<i>O</i>''')nickelate(II) tetrahydrate |
| Authors of publication | Yao, Hua-Gang; Huang, Jia-Na; Deng, Run-Kang; Yao, Zhi-Bang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | m502 - m503 |
| a | 10.616 ± 0.002 Å |
| b | 13.006 ± 0.003 Å |
| c | 9.0513 ± 0.0018 Å |
| α | 90° |
| β | 93.09 ± 0.03° |
| γ | 90° |
| Cell volume | 1247.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections included in the refinement | 0.0626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2238519.cif 2238519.hkl |
| 181307 | 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 2/23/85. |
2238519.cif 2238519.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. |
2238519.cif 2238519.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238519.cif 2238519.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238519.cif 2238519.hkl |
| 88657 | 2013-10-02 | cif/ Adding structures of 2238519 via cif-deposit CGI script. |
2238519.cif |
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Users of the data should acknowledge the original authors of the
structural data.