Crystallography Open Database

Information card for entry 4309411

Preview

Coordinates	4309411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H59 Cu Mo N O2 P3 S2
Calculated formula	C49 H59 Cu Mo N O2 P3 S2
SMILES	[Mo]12([Cu]3(S1)(S2)[P](CC(C[P]3(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)(=O)=O.[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	10.42 ± 0.004 Å
b	10.716 ± 0.004 Å
c	23.31 ± 0.008 Å
α	93.974 ± 0.009°
β	90.616 ± 0.008°
γ	92.86 ± 0.008°
Cell volume	2593.1 ± 1.6 Å³
Cell temperature	173.2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.418
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.	4309411.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309411.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309411.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).	4309411.cif