Crystallography Open Database

Information card for entry 4300124

Preview

Coordinates	4300124.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Mo(CO)(S2C2Me2)2](Bu4N)
Formula	C31 H53 Mo N O S5
Calculated formula	C31 H53 Mo N O S5
SMILES	[Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(Sc1ccccc1)C#[O].[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Synthesis and Structures of Bis(dithiolene)molybdenum Complexes Related to the Active Sites of the DMSO Reductase Enzyme Family
Authors of publication	Booyong S. Lim; James P. Donahue; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	263 - 273
a	9.5576 ± 0.0012 Å
b	19.684 ± 0.002 Å
c	19.248 ± 0.002 Å
α	90°
β	98.081 ± 0.007°
γ	90°
Cell volume	3585.2 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for all reflections	0.0796
Weighted residual factors for significantly intense reflections	0.0706
Goodness-of-fit parameter for all reflections	1.114
Goodness-of-fit parameter for significantly intense reflections	1.289
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
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.	4300124.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300124.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300124.cif
19557	2011-05-18	cif/4 More CIFs and SQL data updated from Inorg. Chem. 2000 downloaded files	4300124.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.	4300124.cif
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.	4300124.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/'	4300124.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300124.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.	4300124.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)	4300124.cif