Crystallography Open Database

Information card for entry 4314692

Preview

Coordinates	4314692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H65 Cu N2 O S5 Si W
Calculated formula	C31 H65 Cu N2 O S5 Si W
SMILES	[W]123([Cu](S2)(S3)S[Si](C(C)C)(C(C)C)C(C)C)(=O)Sc2c(S1)cccc2.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Reactions of Monodithiolene Tungsten(VI) Sulfido Complexes with Copper(I) in Relation to the Structure of the Active Site of Carbon Monoxide Dehydrogenase
Authors of publication	Stanislav Groysman; Amit Majumdar; Shao-Liang Zheng; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1082 - 1089
a	14.551 ± 0.005 Å
b	15.531 ± 0.005 Å
c	17.68 ± 0.005 Å
α	90 ± 0.005°
β	91.693 ± 0.005°
γ	90 ± 0.005°
Cell volume	3994 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0854
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179224 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/46.	4314692.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314692.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314692.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' ) &	4314692.cif
7835	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314692 via cif-deposit CGI script.	4314692.cif