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Information card for entry 4321930
Preview
| Coordinates | 4321930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (2-Dimethylaminobenzaldehyde)-zinc-bis(pentafluorothiophenolate) |
|---|---|
| Formula | C21 H11 F10 N O S2 Zn |
| Calculated formula | C21 H11 F10 N O S2 Zn |
| SMILES | [Zn]1(Sc2c(c(c(c(c2F)F)F)F)F)(Sc2c(c(c(c(c2F)F)F)F)F)[N](c2c(cccc2)C=[O]1)(C)C |
| Title of publication | Alcohol and Aldehyde Adducts of Zinc Thiolates: Structural Modeling of Alcoholdehydrogenase |
| Authors of publication | Bodo Müller; Astrid Schneider; Markus Tesmer; Heinrich Vahrenkamp |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 1900 - 1907 |
| a | 11.064 ± 0.004 Å |
| b | 7.51 ± 0.002 Å |
| c | 13.779 ± 0.003 Å |
| α | 90 ± 0.02° |
| β | 90.6 ± 0.02° |
| γ | 90 ± 0.03° |
| Cell volume | 1144.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.2373 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
4321930.cif |
| 179322 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19. |
4321930.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. |
4321930.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321930.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321930.cif |
| 19793 | 2011-05-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4321930 via cif-deposit CGI script. |
4321930.cif |
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Users of the data should acknowledge the original authors of the
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