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Information card for entry 2228404
Preview
| Coordinates | 2228404.cif |
|---|---|
| Structure factors | 2228404.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1- one]bis(thiocyanato-κ<i>N</i>)manganese(II) |
|---|---|
| Formula | C46 H44 Mn N14 O4 S2 |
| Calculated formula | C46 H44 Mn N14 O4 S2 |
| SMILES | [Mn]([n]1cn(CCC(=O)c2ccccc2)nc1)([n]1cn(CCC(=O)c2ccccc2)nc1)([n]1cn(nc1)CCC(=O)c1ccccc1)([n]1cn(nc1)CCC(=O)c1ccccc1)(N=C=S)N=C=S |
| Title of publication | Tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)propan-1-one]bis(thiocyanato-κ<i>N</i>)manganese(II) |
| Authors of publication | Cai, Hua; Guo, Ying; Li, Jian-Gang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1605 |
| a | 7.9326 ± 0.0017 Å |
| b | 11.845 ± 0.003 Å |
| c | 13.74 ± 0.003 Å |
| α | 69.24 ± 0.003° |
| β | 75.417 ± 0.003° |
| γ | 81.686 ± 0.003° |
| Cell volume | 1166.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (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 2/22/84. |
2228404.cif 2228404.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. |
2228404.cif 2228404.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228404.cif 2228404.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. | 2228404.cif 2228404.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228404.cif 2228404.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228404.cif 2228404.hkl |
| 5784 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228402, 2228403, 2228404, 2228405, 2228406, 2228407, 2228408, 2228409, 2228410, 2228411 via cif-deposit CGI script. |
2228404.cif |
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