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Information card for entry 1004000
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| Coordinates | 1004000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Tungsten sulfide cluster with |
|---|---|
| Chemical name | octakis(mu!3$-sulfido)-hexakis(methylamine)-hexa-tungsten |
| Formula | C6 H30 N6 S8 W6 |
| Calculated formula | C6 H30 N6 S8 W6 |
| SMILES | C[NH2][W]124[S]5[W]67([NH2]C)[S]3[W]85([NH2]C)[S]2[W]25([NH2]C)[S]9[W]3([NH2]C)([S]85)[S]7[W]9([S]16)([NH2]C)[S]42 |
| Title of publication | Synthesis, Characterization, and Ligand Exchange Studies of W~6~S~8~L~6~ Cluster Compounds |
| Authors of publication | Jin, Song; Zhou, Ran; Scheuer, Ellen M.; Adamchuk, Jennifer; Rayburn, Lori L.; DiSalvo, Francis J. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Journal issue | 12 |
| Pages of publication | 2666 - 2674 |
| a | 9.0847 ± 0.0005 Å |
| b | 9.1602 ± 0.0005 Å |
| c | 9.566 ± 0.0005 Å |
| α | 103.732 ± 0.001° |
| β | 116.622 ± 0.001° |
| γ | 106.265 ± 0.001° |
| Cell volume | 619.1 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
1004000.cif |
| 133647 | 2015-03-08 | cif/1/00/ (antanas@echidna.ibt.lt) Updating bibliography for CIFs 1004000, 1004001, 1004002, 1004004, 1004005. |
1004000.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
1004000.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
1004000.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1004000.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1004000.cif |
| 18055 | 2011-04-15 | cif/1/ Correcting syntax that was broken after the recent data addition. |
1004000.cif |
| 16607 | 2011-03-25 | Updating several entries with Inorg. Chem. data WARNING!!: Entries 2000032, 2000034, 2000036 and 2000037 should be deleted, clear duplicates and including coordinates of symmetry related atoms. |
1004000.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
1004000.cif |
| 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. |
1004000.cif |
| 900 | 2009-11-21 | cif/ Renaming data blocks of all COD CIFs so that they have COD number (taken from the COD file name) as their datablock number: find ? -name \*.cif \ | xargs \ perl \ -MFile::Basename \ -i \ -lpe 's/^data_([^\s]*)/"data_".basename($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity. |
1004000.cif |
| 175 | 2008-02-24 | 32 files corrected. |
1004000.cif |
| 20 | 2008-01-26 | Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\s+\n$/\n/' |
1004000.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
1004000.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1004000.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
1004000.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
1004000.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.