Crystallography Open Database

Information card for entry 4309415

Preview

Coordinates	4309415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H47 Cl2 Cu Mo N2 O S5
Calculated formula	C28 H47 Cl2 Cu Mo N2 O S5
SMILES	[Mo]123([Cu](S2)(S3)Sc2ccccc2)(Sc2c(S1)c(Cl)ccc2Cl)=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	15.678 ± 0.007 Å
b	10.89 ± 0.004 Å
c	21.376 ± 0.009 Å
α	90°
β	95.278 ± 0.005°
γ	90°
Cell volume	3634 ± 3 Å³
Cell temperature	173.2 K
Number of distinct elements	8
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	0.0387
Weighted residual factors for all reflections included in the refinement	0.0396
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	4309415.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309415.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309415.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).	4309415.cif