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Information card for entry 2236885
Preview
| Coordinates | 2236885.cif |
|---|---|
| Structure factors | 2236885.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc] dihydroxyterephthalate |
|---|---|
| Formula | C40 H36 N4 O18 Zn2 |
| Calculated formula | C40 H36 N4 O18 Zn2 |
| SMILES | c1[n]2c3c(cc1)ccc1ccc[n](c31)[Zn]2(OC(=O)c1cc(O)c(C(=O)O[Zn]2([n]3cccc4ccc5ccc[n]2c5c34)([OH2])([OH2])[OH2])cc1O)([OH2])([OH2])[OH2].O=C([O-])c1cc(O)c(C(=O)[O-])cc1O |
| Title of publication | μ-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc] dihydroxyterephthalate |
| Authors of publication | Liu, Hong; Liu, Bo; Zhang, Ai-Ping; Li, Chuan-Bi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1503 - m1504 |
| a | 8.765 ± 0.005 Å |
| b | 10.697 ± 0.005 Å |
| c | 11.062 ± 0.005 Å |
| α | 106.994 ± 0.005° |
| β | 92.226 ± 0.005° |
| γ | 90.977 ± 0.005° |
| Cell volume | 990.7 ± 0.9 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (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 2/23/68. |
2236885.cif 2236885.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. |
2236885.cif 2236885.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236885.cif 2236885.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. | 2236885.cif 2236885.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236885.cif 2236885.hkl |
| 71148 | 2013-01-18 | cif/ Adding structures of 2236885 via cif-deposit CGI script. |
2236885.cif |
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Users of the data should acknowledge the original authors of the
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