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Information card for entry 2230302
Preview
| Coordinates | 2230302.cif |
|---|---|
| Structure factors | 2230302.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate |
|---|---|
| Formula | C18 H18 N9 Nd O12 |
| Calculated formula | C18 H18 N9 Nd O12 |
| SMILES | [Nd]12345([n]6ccccc6c6[n]1c(nc(n6)c1ccccn1)c1[n]2cccc1)(ON(=[O]4)=O)(ON(=[O]5)=O)(ON(=[O]3)=O)[OH2].O.O |
| Title of publication | Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate |
| Authors of publication | Zhou, Jin; Lu, Gan-Xiao; Zhang, Yan-Guang; Wei, Dan-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m699 |
| a | 9.5799 ± 0.0005 Å |
| b | 11.9688 ± 0.0007 Å |
| c | 12.5711 ± 0.0006 Å |
| α | 115.376 ± 0.005° |
| β | 102.611 ± 0.004° |
| γ | 94.659 ± 0.005° |
| Cell volume | 1245.69 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (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 2/23/03. |
2230302.cif 2230302.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. |
2230302.cif 2230302.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230302.cif 2230302.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. | 2230302.cif 2230302.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230302.cif 2230302.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230302.cif 2230302.hkl |
| 22276 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230302 via cif-deposit CGI script. |
2230302.cif |
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Users of the data should acknowledge the original authors of the
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