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Information card for entry 2229398
Preview
| Coordinates | 2229398.cif |
|---|---|
| Structure factors | 2229398.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-\ imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II) |
|---|---|
| Formula | C52 H30 Mn N12 O12 |
| Calculated formula | C52 H30 Mn N12 O12 |
| SMILES | c1ccc2c3c4c(ccc[n]4[Mn]4([n]13)([n]1cccc3c1c1c(ccc[n]41)c1c3nc(c3ccncc3)[nH]1)(OC(=O)c1cc(cc(c1)C(=O)O)N(=O)=O)OC(=O)c1cc(cc(c1)C(=O)O)N(=O)=O)c1c2nc(c2ccncc2)[nH]1 |
| Title of publication | Bis(3-carboxy-5-nitrobenzoato)bis[2-(pyridin-4-yl)-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline]manganese(II) |
| Authors of publication | Xu, Hong-Bin; Ma, Shuai; He, Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m326 |
| a | 21.791 ± 0.003 Å |
| b | 8.2215 ± 0.0012 Å |
| c | 27.27 ± 0.004 Å |
| α | 90° |
| β | 111.767 ± 0.003° |
| γ | 90° |
| Cell volume | 4537.2 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1746 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229398.cif 2229398.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229398.cif 2229398.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229398.cif 2229398.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. | 2229398.cif 2229398.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229398.cif 2229398.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229398.cif 2229398.hkl |
| 17450 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229398 via cif-deposit CGI script. |
2229398.cif |
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Users of the data should acknowledge the original authors of the
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