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Information card for entry 2233672
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| Coordinates | 2233672.cif |
|---|---|
| Structure factors | 2233672.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[tetraaquaneodymium(III)]-di-μ-isonicotinato] chloride] |
|---|---|
| Formula | C12 H16 Cl N2 Nd O8 |
| Calculated formula | C12 H16 Cl N2 Nd O8 |
| SMILES | [Nd]1([OH2])([OH2])([OH2])([OH2])([O]=C(c2ccncc2)O[Nd]([OH2])([OH2])([OH2])([OH2])[O]=C(O1)c1ccncc1)(OC(=O)c1ccncc1)OC(=O)c1ccncc1.[Cl-].[Cl-] |
| Title of publication | <i>catena</i>-Poly[[[tetraaquaneodymium(III)]-di-μ-isonicotinato] chloride] |
| Authors of publication | Xue, Jun-Hui; Hua, Xiao-Hui; Li, Chun-Ping; Xu, Yi-Zhuang; Wu, Jin-Guang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m170 - m171 |
| a | 8.9223 ± 0.0018 Å |
| b | 19.684 ± 0.004 Å |
| c | 10.151 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1782.8 ± 0.6 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0795 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1597 |
| Weighted residual factors for all reflections included in the refinement | 0.1902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.331 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (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 2/23/36. |
2233672.cif 2233672.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. |
2233672.cif 2233672.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233672.cif 2233672.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. | 2233672.cif 2233672.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233672.cif 2233672.hkl |
| 38486 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233672 via cif-deposit CGI script. |
2233672.cif |
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Users of the data should acknowledge the original authors of the
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