Crystallography Open Database

Information card for entry 1548138

Preview

Coordinates	1548138.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Tp(Pr)MoO(OC6H4-2-sBu)(mu-S)Cu(Me3TACN)]
Formula	C39 H65 B Cu Mo N10 O2 S
Calculated formula	C39 H65 B Cu Mo N10 O2 S
SMILES	[Mo]12(S[Cu]34[N]5(C)CC[N]3(CC[N]4(CC5)C)C)(=O)(Oc3c(cccc3)C(C)CC)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1[n]2c(cc1)C(C)C.N#CC
Title of publication	Models for Aerobic Carbon Monoxide Dehydrogenase: Synthesis, Characterization and Reactivity of Paramagnetic MoVO(μ-S)CuI Complexes
Authors of publication	Gourlay, Craig; Nielsen, David John; Evans, David J.; White, Jonathan; Young, Charles Graham
Journal of publication	Chemical Science
Year of publication	2017
a	22.477 ± 0.003 Å
b	11.9547 ± 0.0018 Å
c	39.141 ± 0.007 Å
α	90°
β	92.546 ± 0.009°
γ	90°
Cell volume	10507 ± 3 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	i_1_2/c_1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.1858
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	0.845
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203402 (current)	2017-11-21	cif/ Adding structures of 1548135, 1548136, 1548137, 1548138 via cif-deposit CGI script.	1548138.cif