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Information card for entry 2229874
Preview
| Coordinates | 2229874.cif |
|---|---|
| Structure factors | 2229874.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5-Aminoisophthalato-κ<i>N</i>)triaqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')nickel(II) trihydrate |
|---|---|
| Formula | C20 H25 N3 Ni O10 |
| Calculated formula | C20 H25 N3 Ni O10 |
| SMILES | [Ni]1([OH2])([OH2])([OH2])([NH2]c2cc(cc(c2)C(=O)[O-])C(=O)[O-])[n]2cccc3c2c2[n]1cccc2cc3.O.O.O |
| Title of publication | (5-Aminoisophthalato-κ<i>N</i>)triaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) trihydrate |
| Authors of publication | Huang, Han; Zhang, Kou-Lin; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m444 - m445 |
| a | 10.1039 ± 0.001 Å |
| b | 13.9448 ± 0.0014 Å |
| c | 16.4237 ± 0.0016 Å |
| α | 90° |
| β | 95.522 ± 0.001° |
| γ | 90° |
| Cell volume | 2303.3 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (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 2/22/98. |
2229874.cif 2229874.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. |
2229874.cif 2229874.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229874.cif 2229874.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. | 2229874.cif 2229874.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229874.cif 2229874.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229874.cif 2229874.hkl |
| 19353 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229874 via cif-deposit CGI script. |
2229874.cif |
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Users of the data should acknowledge the original authors of the
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