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Information card for entry 2231879
Preview
| Coordinates | 2231879.cif |
|---|---|
| Structure factors | 2231879.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[triaquanickel(II)]-μ-5-carboxybenzene-1,3-dicarboxylato- κ^2^<i>O</i>^1^:<i>O</i>^3^] |
|---|---|
| Formula | C9 H10 Ni O9 |
| Calculated formula | C9 H10 Ni O9 |
| SMILES | [Ni](OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O)([OH2])([OH2])([OH2])OC(=O)c1cc(cc(C(=O)O[Ni]([OH2])([OH2])[OH2])c1)C(=O)O |
| Title of publication | <i>catena</i>-Poly[[triaquanickel(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^] |
| Authors of publication | Yao, Xing-Jun; Yuan, Qian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1331 - m1332 |
| a | 6.838 ± 0.002 Å |
| b | 18.809 ± 0.005 Å |
| c | 10.705 ± 0.003 Å |
| α | 90° |
| β | 126.901 ± 0.014° |
| γ | 90° |
| Cell volume | 1101 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0241 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181240 (current) | 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 2/23/18. |
2231879.cif 2231879.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. |
2231879.cif 2231879.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231879.cif 2231879.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. | 2231879.cif 2231879.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231879.cif 2231879.hkl |
| 29122 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231879 via cif-deposit CGI script. |
2231879.cif |
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Users of the data should acknowledge the original authors of the
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