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Information card for entry 2237092
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| Coordinates | 2237092.cif |
|---|---|
| Structure factors | 2237092.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexacarbonyl-2κ^3^<i>C</i>,3κ^3^<i>C</i>-di-μ~3~-sulfido- tetrakis(tetrahydrofuran-1κ<i>O</i>)calciumdiiron(II)(<i>Fe</i>—<i>Fe</i>) |
|---|---|
| Formula | C22 H32 Ca Fe2 O10 S2 |
| Calculated formula | C22 H32 Ca Fe2 O10 S2 |
| SMILES | [Fe]12([Fe]3([S]2[Ca]([S]13)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Hexacarbonyl-2κ^3^<i>C</i>,3κ^3^<i>C</i>-di-μ~3~-sulfido-tetrakis(tetrahydrofuran-1κ<i>O</i>)calciumdiiron(II)(<i>Fe</i>—<i>Fe</i>) |
| Authors of publication | Ogienko, Mikhail A.; Naumov, Dmitry Yu.; Konchenko, Sergey N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1559 - m1560 |
| a | 10.9189 ± 0.0004 Å |
| b | 12.4167 ± 0.0005 Å |
| c | 21.4545 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2908.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (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 2/23/70. |
2237092.cif 2237092.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. |
2237092.cif 2237092.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237092.cif 2237092.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. | 2237092.cif 2237092.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. |
2237092.cif 2237092.hkl |
| 71372 | 2013-01-18 | cif/ Adding structures of 2237092 via cif-deposit CGI script. |
2237092.cif |
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Users of the data should acknowledge the original authors of the
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