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Information card for entry 2231768
Preview
| Coordinates | 2231768.cif |
|---|---|
| Structure factors | 2231768.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(2,9'-dimethyl-1,10'-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diformato- κ^2^<i>O</i>,<i>O'</i>;κ<i>O</i>-nickel(II) monohydrate |
|---|---|
| Formula | C16 H18 N2 Ni O6 |
| Calculated formula | C16 H18 N2 Ni O6 |
| SMILES | [Ni]12([O]=CO1)(OC=O)([OH2])[n]1c(C)ccc3ccc4ccc([n]2c4c13)C.O |
| Title of publication | Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')diformato-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-nickel(II) monohydrate |
| Authors of publication | Xia, Ping; Lin, Jian-Li; Ni, Sheng-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1181 |
| a | 7.3992 ± 0.0015 Å |
| b | 10.373 ± 0.002 Å |
| c | 11.442 ± 0.002 Å |
| α | 82.42 ± 0.03° |
| β | 81.77 ± 0.03° |
| γ | 76.1 ± 0.03° |
| Cell volume | 839.3 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.219 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181239 (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 2/23/17. |
2231768.cif 2231768.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. |
2231768.cif 2231768.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231768.cif 2231768.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. | 2231768.cif 2231768.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231768.cif 2231768.hkl |
| 27908 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231768 via cif-deposit CGI script. |
2231768.cif |
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