Crystallography Open Database

Information card for entry 4513980

Preview

Coordinates	4513980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H63 Cu D6 Fe N2 O3
Calculated formula	C52 H62 Cu D6 Fe N2 O3
Title of publication	Cooperative Iron‒Oxygen‒Copper Catalysis in the Reduction of Benzaldehyde under Water-Gas Shift Reaction Conditions
Authors of publication	Chakraborty, Arundhoti; Kinney, R. Garrison; Krause, Jeanette A.; Guan, Hairong
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	11
Pages of publication	7855
a	11.9549 ± 0.0002 Å
b	10.1772 ± 0.0002 Å
c	40.3744 ± 0.0006 Å
α	90°
β	95.356 ± 0.001°
γ	90°
Cell volume	4890.8 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
188907 (current)	2016-12-05	cif/ Updating files of 4513979, 4513980 Original log message: Adding full bibliography for 4513979--4513980.cif.	4513980.cif
187481	2016-10-22	cif/ Adding structures of 4513979, 4513980 via cif-deposit CGI script.	4513980.cif