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Information card for entry 2236531
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| Coordinates | 2236531.cif |
|---|---|
| Structure factors | 2236531.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tricarbonyl[tris(1-methyl-1<i>H</i>-imidazol-2-yl- κ<i>N</i>^3^)methanol]manganese(I) trifluoromethanesulfonate |
|---|---|
| Formula | C17 H16 F3 Mn N6 O7 S |
| Calculated formula | C17 H16 F3 Mn N6 O7 S |
| SMILES | [Mn]12([n]3c(C(O)(c4[n]1ccn4C)c1[n]2ccn1C)n(cc3)C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Tricarbonyl[tris(1-methyl-1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)methanol]manganese(I) trifluoromethanesulfonate |
| Authors of publication | Reiss, Guido J.; Kunz, Peter C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1202 - m1203 |
| a | 12.16673 ± 0.00018 Å |
| b | 15.5692 ± 0.0002 Å |
| c | 12.624 ± 0.0002 Å |
| α | 90° |
| β | 104.672 ± 0.0016° |
| γ | 90° |
| Cell volume | 2313.34 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 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 2/23/65. |
2236531.cif 2236531.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. |
2236531.cif 2236531.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236531.cif 2236531.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. | 2236531.cif 2236531.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. |
2236531.cif 2236531.hkl |
| 70108 | 2012-12-21 | cif/ Adding structures of 2236531 via cif-deposit CGI script. |
2236531.cif |
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Users of the data should acknowledge the original authors of the
structural data.