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Information card for entry 2236574
Preview
| Coordinates | 2236574.cif |
|---|---|
| Structure factors | 2236574.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[hexaaqua(μ~3~-2,2'-bipyridine-4,4',6,6'-tetracarboxylato- κ^6^<i>O</i>^4^:<i>N</i>,<i>O</i>^6^,<i>O</i>^6'^,<i>N</i>':<i>O</i>^4'^) dinickel(II)] dihydrate] |
|---|---|
| Formula | C14 H20 N2 Ni2 O16 |
| Calculated formula | C14 H20 N2 Ni2 O16 |
| SMILES | [Ni]123(OC(=O)c4[n]1c(cc(C(=O)O[Ni]([OH2])([OH2])(OC(=O)c1cc5[n]6[Ni]7(OC5=O)([OH2])(OC(=O)c5[n]7c(c6c1)cc(C(=O)O[Ni]([OH2])([OH2])([OH2])[OH2])c5)[OH2])([OH2])[OH2])c4)c1[n]3c(cc(C(=O)[O-])c1)C(=O)O2)([OH2])[OH2].O.O.O.O |
| Title of publication | Poly[[hexaaqua(μ~3~-2,2'-bipyridine-4,4',6,6'-tetracarboxylato-κ^6^<i>O</i>^4^:<i>N</i>,<i>O</i>^6^,<i>O</i>^6'^,<i>N</i>':<i>O</i>^4'^)dinickel(II)] dihydrate] |
| Authors of publication | Li, Jie; Lei, Ke-Wei; Xia, Dong-Guo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1421 |
| a | 7.3588 ± 0.0008 Å |
| b | 11.8463 ± 0.0013 Å |
| c | 11.9942 ± 0.0013 Å |
| α | 90° |
| β | 99.184 ± 0.001° |
| γ | 90° |
| Cell volume | 1032.19 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0242 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236574.cif 2236574.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. |
2236574.cif 2236574.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236574.cif 2236574.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. | 2236574.cif 2236574.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236574.cif 2236574.hkl |
| 70154 | 2012-12-21 | cif/ Adding structures of 2236574 via cif-deposit CGI script. |
2236574.cif |
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Users of the data should acknowledge the original authors of the
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