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Information card for entry 7003620
Preview
| Coordinates | 7003620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H90 Fe7 O25 P4 S8 |
|---|---|
| Calculated formula | C52 H88 Fe7 O24 P4 S8 |
| SMILES | [Fe]123[S]4([Fe]567)[Fe]89%10([S]6%11[Fe]6%12[S]15[Fe]14([O]=P(S6)(O8)c4ccc(OC)cc4)([O]=P(S4)(O[Fe]468([S]37[Fe]3%11([O]=P(S2)(O9)c2ccc(OC)cc2)([O]=P(S%12)(O8)c2ccc(OC)cc2)[O](C)CC[O]3C)[O](C)CC[O]6C)c2ccc(OC)cc2)[O](C)CC[O]1C)[O](C)CC[O]%10C.O(C)CCOC.O(CCOC)C |
| Title of publication | Cleavage of P‒S bonds and oxygenation by a trinuclear iron carboxylate: Synthesis and structures of iron clusters containing group 15/16 anions |
| Authors of publication | Mitkina, Tatiana V.; Lan, Yanhua; Mereacre, Valeriu; Shi, Weifeng; Powell, Annie K.; Rothenberger, Alexander |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 9 |
| Pages of publication | 1136 - 1139 |
| a | 15.2153 ± 0.0008 Å |
| b | 34.5374 ± 0.0007 Å |
| c | 15.3203 ± 0.0019 Å |
| α | 90° |
| β | 106.522 ± 0.004° |
| γ | 90° |
| Cell volume | 7718.4 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179740 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/36. |
7003620.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003620.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003620.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003620.cif |
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