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Information card for entry 2019539
Preview
| Coordinates | 2019539.cif |
|---|---|
| Structure factors | 2019539.hkl |
| Original IUCr paper | HTML |
| Chemical name | Octacarbonyl(1-methylimidazo[1,5-<i>a</i>]pyridin-3-yl-κ<i>C</i>^3^)di-μ~3~-sulfido-triiron(II)(2 <i>Fe</i>—<i>Fe</i>) |
|---|---|
| Formula | C16 H8 Fe3 N2 O8 S2 |
| Calculated formula | C16 H8 Fe3 N2 O8 S2 |
| SMILES | C([Fe]123(C#[O])([Fe]45(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])([S]35)[S]24)=c1[nH]c(C)c2ccccn12)#[O] |
| Title of publication | Two Fe~3~(μ~3~-S)~2~(CO)~8~ clusters with terminal N-heterocyclic carbenes |
| Authors of publication | Yang, Wei; Fu, Qiang; Zhao, Jing; Cheng, Huan-Ren; Shi, Yao-Cheng |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 528 - 532 |
| a | 8.9723 ± 0.0012 Å |
| b | 11.1249 ± 0.0011 Å |
| c | 12.0611 ± 0.0016 Å |
| α | 108.477 ± 0.005° |
| β | 107.608 ± 0.002° |
| γ | 96.455 ± 0.008° |
| Cell volume | 1059.1 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0348 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| 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 |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019539.cif 2019539.hkl |
| 180863 | 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 2/01/95. |
2019539.cif 2019539.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. |
2019539.cif 2019539.hkl |
| 119355 | 2014-07-05 | cif/ Updating files of 2019538, 2019539 Original log message: Adding full bibliography for 2019538--2019539.cif. |
2019539.cif 2019539.hkl |
| 113043 | 2014-05-08 | cif/ hkl/ Adding structures of 2019538, 2019539 via cif-deposit CGI script. |
2019539.cif 2019539.hkl |
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Users of the data should acknowledge the original authors of the
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