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Information card for entry 2230518
Preview
| Coordinates | 2230518.cif |
|---|---|
| Structure factors | 2230518.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(μ~2~-ethanethiolato)-1:2κ^2^<i>S</i>:<i>S</i>;3:4κ^2^<i>S</i>:<i>S</i>-(μ~4~-disulfido-1:2:3:4κ^4^<i>S</i>:<i>S</i>:<i>S</i>':<i>S</i>')tetrakis[tricarbonyliron(II)](2 <i>Fe</i>—<i>Fe</i>) |
|---|---|
| Formula | C16 H10 Fe4 O12 S4 |
| Calculated formula | C16 H10 Fe4 O12 S4 |
| SMILES | C([Fe]12(C#[O])(C#[O])[S]([S]3[Fe]4(C#[O])(C#[O])(C#[O])[S](CC)[Fe]34(C#[O])(C#[O])C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]1CC)#[O] |
| Title of publication | A triclinic polymorph of bis(μ~2~-ethanethiolato)-1:2κ^2^<i>S</i>:<i>S</i>;3:4κ^2^<i>S</i>:<i>S</i>-(μ~4~-disulfido-1:2:3:4κ^4^<i>S</i>:<i>S</i>:<i>S</i>':<i>S</i>')tetrakis[tricarbonyliron(II)](2 <i>Fe</i>—<i>Fe</i>) |
| Authors of publication | Si, Youtao; Chen, Hui; Chen, Chang Neng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m752 - m753 |
| a | 8.365 ± 0.004 Å |
| b | 9.296 ± 0.005 Å |
| c | 10.209 ± 0.005 Å |
| α | 87.57 ± 0.02° |
| β | 70.082 ± 0.017° |
| γ | 66.103 ± 0.017° |
| Cell volume | 678.2 ± 0.6 Å3 |
| Cell temperature | 293.15 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (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 2/23/05. |
2230518.cif 2230518.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. |
2230518.cif 2230518.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2230518.cif 2230518.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230518.cif 2230518.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. | 2230518.cif 2230518.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230518.cif 2230518.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230518.cif 2230518.hkl |
| 22511 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230518 via cif-deposit CGI script. |
2230518.cif |
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