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Information card for entry 2232117
Preview
| Coordinates | 2232117.cif |
|---|---|
| Structure factors | 2232117.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(μ-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2- phenylquinoline-4-carboxylato)manganese(II)] dihydrate |
|---|---|
| Formula | C88 H64 Mn2 N8 O12 |
| Calculated formula | C88 H64 Mn2 N8 O12 |
| SMILES | [n]12c3c(ccc1)ccc1ccc[n]([Mn]42(OC(=O)c2cc(nc5c2cccc5)c2ccccc2)([OH2])[O]=C(O[Mn]2([n]5cccc6c5c5[n]2cccc5cc6)(OC(=O)c2cc(nc5c2cccc5)c2ccccc2)([O]=C(O4)c2cc(nc4c2cccc4)c2ccccc2)[OH2])c2cc(nc4c2cccc4)c2ccccc2)c31.O.O |
| Title of publication | Bis(μ-2-phenylquinoline-4-carboxylato)bis[aqua(1,10-phenanthroline)(2-phenylquinoline-4-carboxylato)manganese(II)] dihydrate |
| Authors of publication | Li, Wei-Wei; Bing, Yue; Zha, Mei-Qin; Li, Tian-Hua; Li, Xing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | m1464 - m1465 |
| a | 14.926 ± 0.004 Å |
| b | 13.847 ± 0.004 Å |
| c | 17.717 ± 0.005 Å |
| α | 90° |
| β | 96.919 ± 0.004° |
| γ | 90° |
| Cell volume | 3635.1 ± 1.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232117.cif 2232117.hkl |
| 181243 | 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 2/23/21. |
2232117.cif 2232117.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. |
2232117.cif 2232117.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232117.cif 2232117.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. | 2232117.cif 2232117.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232117.cif 2232117.hkl |
| 29411 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232117 via cif-deposit CGI script. |
2232117.cif |
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Users of the data should acknowledge the original authors of the
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