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Information card for entry 4116487
Preview
| Coordinates | 4116487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Hexakis(carbonyl)iron(II) undecafluorodiantimonate(V), |
|---|---|
| Formula | C6 F22 Fe O6 Sb4 |
| Calculated formula | C6 F22 Fe O6 Sb4 |
| SMILES | C(#[O])[Fe](C#[O])(C#[O])(C#[O])(C#[O])C#[O].F[Sb](F)(F)([F][Sb](F)(F)(F)(F)F)(F)F.[F]([Sb](F)(F)(F)(F)F)[Sb](F)(F)(F)(F)F |
| Title of publication | Hexakis(carbonyl)iron(II) Undecafluorodiantimonate(V), [Fe(CO)6][Sb2F11]2, and -Hexafluoroantimonate(V), [Fe(CO)6][SbF6]2, Their Syntheses, and Spectroscopic and Structural Characterization by Single Crystal X-ray Diffraction and Normal Coordinate Analysis |
| Authors of publication | Eduard Bernhardt; Bianca Bley; Rudolf Wartchow; Helge Willner; Eckhard Bill; Peter Kuhn; Iona H. T. Sham; Matthias Bodenbinder; Raimund Bröchler; Friedhelm Aubke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 7188 - 7200 |
| a | 9.751 ± 0.001 Å |
| b | 12.457 ± 0.001 Å |
| c | 10.542 ± 0.001 Å |
| α | 90° |
| β | 110.63 ± 0.01° |
| γ | 90° |
| Cell volume | 1198.4 ± 0.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for all reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0483 |
| Goodness-of-fit parameter for all reflections | 0.843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178935 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64. |
4116487.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4116487.cif |
| 72603 | 2013-01-22 | cif/ Adding structures of 4116487 via cif-deposit CGI script. |
4116487.cif |
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