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Information card for entry 3000001
Preview
| Coordinates | 3000001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Di-μ-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)] |
|---|---|
| Formula | C4 H16 F8 O4 S2 Zr2 |
| Calculated formula | C4 H16 F8 O4 S2 Zr2 |
| SMILES | F[Zr]1(F)(F)([OH2])([F][Zr]([F]1)(F)(F)(F)([OH2])[O]=S(C)C)[O]=S(C)C |
| Title of publication | Di-mu-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)] |
| Authors of publication | Youping Gao; Armel Le Bail |
| Journal of publication | Powder Diffraction |
| Year of publication | 2010 |
| Journal volume | 25 |
| Pages of publication | 329 |
| a | 7.8266 ± 0.0003 Å |
| b | 13.5847 ± 0.0005 Å |
| c | 15.6119 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1659.89 ± 0.11 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor R(I) for significantly intense reflections | 4.7283 |
| Goodness-of-fit parameter for all reflections | 23.6 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
3000001.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
3000001.cif |
| 120069 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs of the released structures in range 3. |
3000001.cif |
| 60500 | 2012-06-15 | cif/ Updating files of 3000001 Original log message: Releasing structure 3000001 into public domain as published material. |
3000001.cif |
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Users of the data should acknowledge the original authors of the
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