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Information card for entry 2218259
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| Coordinates | 2218259.cif |
|---|---|
| Structure factors | 2218259.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris[2-(deuteriomethylsulfanyl)phenyl]phosphine deuteriochloroform 0.125-solvate |
|---|---|
| Formula | C21.125 H12 Cl0.375 D9.125 P S3 |
| Calculated formula | C21.1275 H21.1275 Cl0.3825 P S3 |
| Title of publication | Tris[2-(deuteriomethylsulfanyl)phenyl]phosphine deuteriochloroform 0.125-solvate |
| Authors of publication | Wong, Richard Chee Seng; Ooi, Mei Lee; Sakurai, Hidehiro; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2008 |
| Journal volume | 64 |
| Journal issue | 5 |
| Pages of publication | o898 |
| a | 23.09 ± 0.001 Å |
| b | 23.09 Å |
| c | 25.144 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11609.5 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181102 (current) | 2016-04-03 | hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/82. |
2218259.cif 2218259.hkl |
| 176787 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21. |
2218259.cif 2218259.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2218259.cif 2218259.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2218259.cif 2218259.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2218259.cif 2218259.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2218259.cif 2218259.hkl |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2218259.cif 2218259.hkl |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2218259.cif 2218259.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2218259.cif 2218259.hkl |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2218259.cif 2218259.hkl |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
2218259.cif 2218259.hkl |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2218259.cif 2218259.hkl |
| 697 | 2009-05-05 | Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files. |
2218259.cif 2218259.hkl |
| 450 | 2008-10-01 | Adding changes after the recent Acta-Cryst-E-2008-03-08/ (mostly, inserted the _journal_coeditor_code tags). |
2218259.cif |
| 446 | 2008-09-30 | Adding new CIF files from the Acta-Cryst-E-2008-03-08/ deposition. |
2218259.cif |
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Users of the data should acknowledge the original authors of the
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