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Information card for entry 2227896
Preview
| Coordinates | 2227896.cif |
|---|---|
| Structure factors | 2227896.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine- κ^6^<i>N</i>^6^,<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^] bis[diaqua(dihydrogen <i>m</i>-phenylenediphosphonato-κ<i>O</i>)nickel(II)] dihydrate |
|---|---|
| Formula | C36 H40 N6 Ni2 O18 P4 |
| Calculated formula | C36 H40 N6 Ni2 O18 P4 |
| SMILES | c1cccc2[n]1[Ni]1([n]3c2c2[n]4c(c3c3[n]1cccc3)c1[n](cccc1)[Ni]4([n]1c2cccc1)(OP(=O)(c1cc(ccc1)P(=O)([O-])O)O)([OH2])[OH2])([OH2])([OH2])OP(=O)(c1cc(ccc1)P(=O)(O)[O-])O.O.O |
| Title of publication | [μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine-κ^6^<i>N</i>^6^,<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^]bis[diaqua(dihydrogen <i>m</i>-phenylenediphosphonato-κ<i>O</i>)nickel(II)] dihydrate |
| Authors of publication | DeBurgomaster, Paul; Zubieta, Jon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1424 - m1425 |
| a | 7.9702 ± 0.0006 Å |
| b | 10.0785 ± 0.0008 Å |
| c | 14.096 ± 0.0012 Å |
| α | 85.386 ± 0.002° |
| β | 81.707 ± 0.001° |
| γ | 69.364 ± 0.001° |
| Cell volume | 1048.03 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.322 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227896.cif 2227896.hkl |
| 181199 | 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 2/22/78. |
2227896.cif 2227896.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. |
2227896.cif 2227896.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227896.cif 2227896.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. | 2227896.cif 2227896.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227896.cif 2227896.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227896.cif 2227896.hkl |
| 4933 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227896 via cif-deposit CGI script. |
2227896.cif |
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