Crystallography Open Database

Information card for entry 4000187

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Coordinates	4000187.cif

Structure parameters

Common name	Tungsten sulfide cluster with cyanide
Chemical name	octakis(mu!3$-sulfido)-hexakis(cyano) -hexa-tungsten pentakis(tetraethalammonium) salt
Formula	C46 H100 N11 S8 W6
Calculated formula	C46 H100 N11 S8 W6
SMILES	N#C[W]1234567[S]8[W]9%10%11%12%136([S]2[W]26%14%1549([S]3[W]349%1652([S]1[W]1278%103([W]%12%159([S]%116)([S]%144)([S]%161)([S]%132)C#N)C#N)C#N)C#N)C#N.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
Journal of publication	Chemistry of Materials
Year of publication	2002
a	12.056 ± 0.003 Å
b	12.236 ± 0.003 Å
c	12.574 ± 0.004 Å
α	97.934 ± 0.007°
β	105.571 ± 0.006°
γ	114.065 ± 0.006°
Cell volume	1565.6 ± 0.8 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	0.0451
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0658
Weighted residual factors for significantly intense reflections	0.0624
Goodness-of-fit parameter for all reflections	1.067
Goodness-of-fit parameter for significantly intense reflections	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
134621 (current)	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.	4000187.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4000187.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"	4000187.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000187.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.	4000187.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/'	4000187.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000187.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.	4000187.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)	4000187.cif