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Information card for entry 2231256
Preview
| Coordinates | 2231256.cif |
|---|---|
| Structure factors | 2231256.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(4-carboxypyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II) |
|---|---|
| Formula | C20 H13 N3 Ni O7 |
| Calculated formula | C20 H13 N3 Ni O7 |
| SMILES | [Ni]123([n]4c(cc(cc4C(=O)O2)C(=O)O)C(=O)O1)([n]1cccc2ccc4ccc[n]3c4c12)[OH2] |
| Title of publication | Aqua(4-carboxypyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) |
| Authors of publication | Zou, Qin; Wang, Jian-fei; Lin, Jian-li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1043 |
| a | 6.8387 ± 0.0014 Å |
| b | 13.421 ± 0.003 Å |
| c | 19.676 ± 0.004 Å |
| α | 90° |
| β | 91.87 ± 0.03° |
| γ | 90° |
| Cell volume | 1804.9 ± 0.7 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 | 0.1022 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231256.cif 2231256.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. |
2231256.cif 2231256.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231256.cif 2231256.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. | 2231256.cif 2231256.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231256.cif 2231256.hkl |
| 27171 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231256 via cif-deposit CGI script. |
2231256.cif |
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Users of the data should acknowledge the original authors of the
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