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Information card for entry 2019789
Preview
| Coordinates | 2019789.cif |
|---|---|
| Structure factors | 2019789.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[diaquamanganese(II)]-μ-2,2'-bipyrimidine-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^-[diaquamanganese(II)]-bis(μ-terephthalato-κ^2^<i>O</i>^1^:<i>O</i>^4^)], |
|---|---|
| Formula | C24 H22 Mn2 N4 O12 |
| Calculated formula | C24 H22 Mn2 N4 O12 |
| SMILES | [Mn]1([OH2])([OH2])OC(=O)c2ccc(cc2)C(=O)O[Mn]2(OC(=O)c3ccc(C(=O)O1)cc3)([OH2])([OH2])[n]1ccc[n]3[Mn]4([OH2])([OH2])([n]5ccc[n]2c5c13)OC(=O)c1ccc(cc1)C(=O)O[Mn]1(OC(=O)c2ccc(C(=O)O4)cc2)([OH2])([OH2])[n]2cccnc2c2[n]1cccn2 |
| Title of publication | Mixed-ligand Mn^II^ and Cu^II^ complexes with alternating 2,2'-bipyrimidine and terephthalate bridges |
| Authors of publication | Poleti, Dejan; Rogan, Jelena; Rodić, Marko V.; Radovanović, Lidija |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 14.427 ± 0.0003 Å |
| b | 15.635 ± 0.0003 Å |
| c | 6.442 ± 0.0001 Å |
| α | 90° |
| β | 115.789 ± 0.002° |
| γ | 90° |
| Cell volume | 1308.37 ± 0.05 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0246 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019789.cif 2019789.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019789.cif 2019789.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019789.cif 2019789.hkl |
| 129967 | 2015-01-18 | cif/ hkl/ Adding structures of 2019789, 2019790 via cif-deposit CGI script. |
2019789.cif 2019789.hkl |
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Users of the data should acknowledge the original authors of the
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