Crystallography Open Database

Information card for entry 4309407

Preview

Coordinates	4309407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H45 Cu Mo N2 O2 S3
Calculated formula	C22 H45 Cu Mo N2 O2 S3
SMILES	[Mo]12([Cu](S1)(S2)Sc1ccccc1)(=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Sulfido-Bridged Dinuclear Molybdenum-Copper Complexes Related to the Active Site of CO Dehydrogenase: [(dithiolate)Mo(O)S2Cu(SAr)]2- (dithiolate = 1,2-S2C6H4, 1,2-S2C6H2-3,6-Cl2, 1,2-S2C2H4)
Authors of publication	Motoki Takuma; Yasuhiro Ohki; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6034 - 6043
a	15.928 ± 0.008 Å
b	8.755 ± 0.004 Å
c	20.77 ± 0.01 Å
α	90°
β	96.055 ± 0.006°
γ	90°
Cell volume	2880 ± 2 Å³
Cell temperature	173.2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309407.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309407.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309407.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309407.cif