Crystallography Open Database

Information card for entry 1548135

Preview

Coordinates	1548135.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Tp(Pr)MoO(OPh)(mu-S)Cu(Me3TACN)]
Formula	C35 H57 B Cu Mo N10 O2 S
Calculated formula	C35 H57 B Cu Mo N10 O2 S
SMILES	[Mo]12(S[Cu]34[N]5(CC[N]3(CC[N]4(CC5)C)C)C)(=O)(Oc3ccccc3)[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	16.144 ± 0.004 Å
b	12.088 ± 0.003 Å
c	24.02 ± 0.006 Å
α	90°
β	93.228 ± 0.005°
γ	90°
Cell volume	4680 ± 2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.1864
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1789
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	0.819
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.	1548135.cif