Crystallography Open Database

Information card for entry 4300206

Preview

Coordinates	4300206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H37 N O S5 W
Calculated formula	C23 H37 N O S5 W
SMILES	[N+](CC)(CC)(CC)CC.[W]12(Sc3ccccc3)(C#[O])(SC(=C(S1)C)C)SC(=C(S2)C)C
Title of publication	Synthesis and Structures of Bis(dithiolene)-Tungsten(IV) Complexes Related to the Active Sites of Tungstoenzymes
Authors of publication	Kie-Moon Sung; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1275 - 1281
a	10.1257 ± 0.0002 Å
b	16.1756 ± 0.0001 Å
c	25.8216 ± 0.0005 Å
α	88.915 ± 0.001°
β	82.5°
γ	84.242 ± 0.001°
Cell volume	4171.89 ± 0.12 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
134573 (current)	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4300206.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300206.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300206.cif
19562	2011-05-20	cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000	4300206.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.	4300206.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.	4300206.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/'	4300206.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300206.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.	4300206.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)	4300206.cif