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Information card for entry 2229001
Preview
| Coordinates | 2229001.cif |
|---|---|
| Structure factors | 2229001.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaqua[3,5-bis(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^](pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) |
|---|---|
| Formula | C19 H16 N6 Ni O6 |
| Calculated formula | C19 H16 N6 Ni O6 |
| SMILES | [Ni]12([n]3c(C(=O)O1)cccc3C(=O)O2)([n]1ccc(cc1)c1nc(c2ccncc2)[nH]n1)([OH2])[OH2] |
| Title of publication | Diaqua[3,5-bis(4-pyridyl)-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^3^](pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) |
| Authors of publication | Cheng, Feng-Jie; Wang, Yi-Sen; Liu, Yan-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m137 |
| a | 26.434 ± 0.005 Å |
| b | 6.019 ± 0.0012 Å |
| c | 26.17 ± 0.005 Å |
| α | 90° |
| β | 105.69 ± 0.03° |
| γ | 90° |
| Cell volume | 4008.7 ± 1.5 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 | 0.0946 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229001.cif 2229001.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229001.cif 2229001.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229001.cif 2229001.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. | 2229001.cif 2229001.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229001.cif 2229001.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229001.cif 2229001.hkl |
| 12019 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229001 via cif-deposit CGI script. |
2229001.cif |
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Users of the data should acknowledge the original authors of the
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