Crystallography Open Database

Information card for entry 1004005

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Coordinates	1004005.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tungsten Sulfide cluster
Chemical name	octakis(μ~3~-sulfido)-hexakis(tert-butylisocyanide)-hexa-tungsten tetrakis(benzene) solvate
Formula	C54 H78 N6 S8 W6
Calculated formula	C54 H78 N6 S8 W6
SMILES	[N](#C[W]123[S]5[W]67([S]1[W]14([S]2[W]28([S]3[W]35(C#[N]C(C)(C)C)[S]8[W]([S]12)([S]63)([S]74)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C#[N]C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
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	12.1751 ± 0.0006 Å
b	12.5456 ± 0.0006 Å
c	12.7678 ± 0.0006 Å
α	111.532 ± 0.0011°
β	110.339 ± 0.0011°
γ	93.1387 ± 0.0011°
Cell volume	1663.41 ± 0.14 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	0.0693
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209502 (current)	2018-08-09	cif/1/00/40/ Updating space group information in entry 1004005.	1004005.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1004005.cif
133647	2015-03-08	cif/1/00/ (antanas@echidna.ibt.lt) Updating bibliography for CIFs 1004000, 1004001, 1004002, 1004004, 1004005.	1004005.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1004005.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"	1004005.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1004005.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1004005.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	1004005.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.	1004005.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.	1004005.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.	1004005.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($ARGV, ".cif")/e' After this change, 'cif2cod' will give correct keys in the generated table. Also, data block names are guaranteed to be distinct, so any subset of COD CIFs can be concatenated into one file without introducing ambiguity.	1004005.cif
178	2008-02-25	12 files corrected.	1004005.cif
20	2008-01-26	Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\s+\n$/\n/'	1004005.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/'	1004005.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1004005.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.	1004005.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)	1004005.cif