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Information card for entry 7203318
Preview
| Coordinates | 7203318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Ph)4As(Fe(qdt)2) |
|---|---|
| Formula | C80 H56 As2 Fe2 N8 S8 |
| Calculated formula | C80 H56 As2 Fe2 N8 S8 |
| SMILES | [As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c(nc3c(cccc3)n1)S[Fe]13(Sc4nc5c(nc4S3)cccc5)[S]2[Fe]23([S]1c1c(nc4c(cccc4)n1)S2)Sc1nc2c(nc1S3)cccc2.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | [Fe(qdt)<small><sub>2</sub></small>]<small><sup>−</sup></small> salts; an undimerised Fe<small><sup>III</sup></small> bisdithiolene complex stabilised by cation interactions |
| Authors of publication | D. Simão; J. A. Ayllón; S. Rabaça; M. J. Figueira; I. C. Santos; R. T. Henriques; M. Almeida |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 658 |
| a | 10.6406 ± 0.0012 Å |
| b | 11.3943 ± 0.001 Å |
| c | 15.4041 ± 0.0019 Å |
| α | 100.228 ± 0.009° |
| β | 91.538 ± 0.008° |
| γ | 100.917 ± 0.008° |
| Cell volume | 1801.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.1233 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180364 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33. |
7203318.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203318.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203318.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203318.cif |
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Users of the data should acknowledge the original authors of the
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