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Information card for entry 2235464
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| Coordinates | 2235464.cif |
|---|---|
| Structure factors | 2235464.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato- κ^2^<i>O</i>,<i>O</i>']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato- κ^2^<i>O</i>:<i>O</i>']] monohydrate] |
|---|---|
| Formula | C36 H30 Gd N3 O9 |
| Calculated formula | C36 H30 Gd N3 O9 |
| SMILES | [Gd]12([O]=C(O1)c1cc(ccc1)c1ccncc1)(OC(=O)c1cc(ccc1)c1ccncc1)(OC(=O)c1cc(ccc1)c1ccncc1)([O]=C(O[Gd]1([O]=C(O1)c1cc(ccc1)c1ccncc1)([O]=C(O2)c1cc(ccc1)c1ccncc1)([OH2])[OH2])c1cc(ccc1)c1ccncc1)([OH2])[OH2].O.O |
| Title of publication | <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>:<i>O</i>']] monohydrate] |
| Authors of publication | Li, Dong-Ying; Li, Guo-Ting |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m928 - m929 |
| a | 9.7252 ± 0.0005 Å |
| b | 13.9535 ± 0.0006 Å |
| c | 14.0829 ± 0.0008 Å |
| α | 118.019 ± 0.005° |
| β | 104.24 ± 0.005° |
| γ | 90.089 ± 0.004° |
| Cell volume | 1619.84 ± 0.17 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 | 0.0324 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
2235464.cif 2235464.hkl |
| 181276 | 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 2/23/54. |
2235464.cif 2235464.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. |
2235464.cif 2235464.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235464.cif 2235464.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. | 2235464.cif 2235464.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235464.cif 2235464.hkl |
| 63933 | 2012-08-10 | cif/ Adding structures of 2235464 via cif-deposit CGI script. |
2235464.cif |
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