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Information card for entry 2018720
Preview
| Coordinates | 2018720.cif |
|---|---|
| Structure factors | 2018720.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis{μ-2-[bis(pyridin-2-ylmethyl)amino]acetato}bis[diaquamanganese(II)] bis(trifluoromethandsulfonate) monohydrate, |
|---|---|
| Formula | C30 H38 F6 Mn2 N6 O15 S2 |
| Calculated formula | C30 H38 F6 Mn2 N6 O15 S2 |
| SMILES | C1(=O)C[N]23Cc4cccc[n]4[Mn]43([n]3c(C2)cccc3)([O]1[Mn]123([N](CC(=O)[O]43)(Cc3cccc[n]13)Cc1cccc[n]21)([OH2])[OH2])([OH2])[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O |
| Title of publication | Oxidation of a dinuclear manganese(II) complex to an oxide-bridged dimanganese(IV) complex |
| Authors of publication | Lennartson, Anders; McKenzie, Christine J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m347 - m352 |
| a | 12.4439 ± 0.0011 Å |
| b | 13.2598 ± 0.0013 Å |
| c | 13.5937 ± 0.0013 Å |
| α | 67.228 ± 0.003° |
| β | 81.859 ± 0.003° |
| γ | 88.578 ± 0.003° |
| Cell volume | 2046.2 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180856 (current) | 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 2/01/87. |
2018720.cif 2018720.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. |
2018720.cif 2018720.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018720.cif 2018720.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. | 2018720.cif 2018720.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. |
2018720.cif 2018720.hkl |
| 71273 | 2013-01-18 | cif/ Adding structures of 2018720, 2018721, 2018722 via cif-deposit CGI script. |
2018720.cif |
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Users of the data should acknowledge the original authors of the
structural data.