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Information card for entry 8101676
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| Coordinates | 8101676.cif |
|---|
| Chemical name | t-butylisocyanide-tricarbonyl-1,10-phenanthroline-rhenium(I)- trifluormethanesulfonate |
|---|---|
| Formula | C21 H17 F3 N3 O6 Re S |
| Calculated formula | C21 H17 F3 N3 O6 Re S |
| SMILES | [Re]1([n]2cccc3ccc4ccc[n]1c4c23)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C.O=S(=O)([O-])C(F)(F)F |
| Title of publication | Crystal structure of tert-butylisocyanide-tricarbonyl-1,10-phenanthroline- rhenium(I) trifluormethanesulfonate, [Re(C~5~H~9~N)(CO)~3~(C~12~H~8~N~2~)] (F~3~CSO~3~) |
| Authors of publication | B. Aechter; J. Knizek; H. Nöth; W. Beck |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 107 - 109 |
| a | 11.931 ± 0.001 Å |
| b | 14.313 ± 0.001 Å |
| c | 14.804 ± 0.001 Å |
| α | 91.63 ± 0.01° |
| β | 102.74 ± 0.01° |
| γ | 102.52 ± 0.01° |
| Cell volume | 2399.4 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections | 0.2627 |
| Weighted residual factors for significantly intense reflections | 0.2023 |
| Goodness-of-fit parameter for all reflections | 1.171 |
| Goodness-of-fit parameter for significantly intense reflections | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
8101676.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101676.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. |
8101676.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101676.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101676.cif |
| 12415 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101676 via cif-deposit CGI script. |
8101676.cif |
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