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Information card for entry 2018721
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| Coordinates | 2018721.cif |
|---|---|
| Structure factors | 2018721.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis{μ-3-[bis(pyridin-2-ylmethyl)amino]propionato}bis[aquamanganese(II)] bis(trifluoromethandsulfonate) dihydrate |
|---|---|
| Formula | C32 H40 F6 Mn2 N6 O14 S2 |
| Calculated formula | C32 H40 F6 Mn2 N6 O14 S2 |
| SMILES | C12CC[N]34Cc5cccc[n]5[Mn]564([n]4c(C3)cccc4)([O]1[Mn]134([O]=2)([N](CCC([O]54)=[O]6)(Cc2cccc[n]12)Cc1[n]3cccc1)[OH2])[OH2].FC(F)(S(=O)(=O)[O-])F.O.FC(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 | 7.9179 ± 0.0005 Å |
| b | 21.7212 ± 0.0016 Å |
| c | 12.2638 ± 0.001 Å |
| α | 90° |
| β | 104.599 ± 0.003° |
| γ | 90° |
| Cell volume | 2041.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
2018721.cif 2018721.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. |
2018721.cif 2018721.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018721.cif 2018721.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. | 2018721.cif 2018721.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. |
2018721.cif 2018721.hkl |
| 71273 | 2013-01-18 | cif/ Adding structures of 2018720, 2018721, 2018722 via cif-deposit CGI script. |
2018721.cif |
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Users of the data should acknowledge the original authors of the
structural data.