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Information card for entry 2233040
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| Coordinates | 2233040.cif |
|---|---|
| Structure factors | 2233040.hkl |
| Original IUCr paper | HTML |
| Chemical name | Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(4-iodophenyl isocyanide-1κ<i>C</i>)(μ-propane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>': <i>S</i>,<i>S</i>')iron(I)(<i>Fe</i>—<i>Fe</i>) |
|---|---|
| Formula | C15 H10 Fe2 I N O5 S2 |
| Calculated formula | C15 H10 Fe2 I N O5 S2 |
| SMILES | [N](#C[Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])C#[O])c1ccc(I)cc1 |
| Title of publication | Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(4-iodophenyl isocyanide-1κ<i>C</i>)(μ-propane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')iron(I)(<i>Fe</i>—<i>Fe</i>) |
| Authors of publication | Zhu, Jinli; Tang, Yanfeng; Jiang, Guo -Min; Wang, Miao; Hua, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1753 - m1754 |
| a | 7.729 ± 0.0003 Å |
| b | 11.7215 ± 0.0005 Å |
| c | 22.3974 ± 0.001 Å |
| α | 90° |
| β | 99.466 ± 0.001° |
| γ | 90° |
| Cell volume | 2001.47 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (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 2/23/30. |
2233040.cif 2233040.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2233040.cif 2233040.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233040.cif 2233040.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. | 2233040.cif 2233040.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233040.cif 2233040.hkl |
| 31935 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233040 via cif-deposit CGI script. |
2233040.cif |
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Users of the data should acknowledge the original authors of the
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