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Information card for entry 2238280
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| Coordinates | 2238280.cif |
|---|---|
| Structure factors | 2238280.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II) |
|---|---|
| Formula | C19 H24 N2 Ni O6 |
| Calculated formula | C19 H24 N2 Ni O6 |
| SMILES | c12c(cccc1C=[N]1[Ni]3(O2)([OH2])([OH2])[N](=Cc2c(c(ccc2)OC)O3)CCC1)OC |
| Title of publication | Diaqua{2,2'-dimethoxy-6,6'-[(1<i>E</i>,1'<i>E</i>)-propane-1,3-diylbis(azanylylidene)bis(methanylylidene)]diphenolato}nickel(II) |
| Authors of publication | Datta, Amitabha; Machura, Barbara; Huang, Jui-Hsien; Sheu, Shiann-Cherng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | m399 |
| a | 7.492 ± 0.0002 Å |
| b | 22.1442 ± 0.0006 Å |
| c | 11.6045 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1925.24 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238280.cif 2238280.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. |
2238280.cif 2238280.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238280.cif 2238280.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238280.cif 2238280.hkl |
| 87541 | 2013-08-27 | cif/ Adding structures of 2238280 via cif-deposit CGI script. |
2238280.cif |
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Users of the data should acknowledge the original authors of the
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