Crystallography Open Database

Information card for entry 4132525

Preview

Coordinates	4132525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H222 Cu6 Fe2 N12 Ni4 O118
Calculated formula	C78 H60 Cu6 Fe2 N12 Ni4 O56
Title of publication	Isolated Fe(III)-O Sites Catalyze the Hydrogenation of Acetylene in Ethylene Flows under Front-End Industrial Conditions.
Authors of publication	Tejeda-Serrano, María; Mon, Marta; Ross, Bethany; Gonell, Francisco; Ferrando-Soria, Jesús; Corma, Avelino; Leyva-Pérez, Antonio; Armentano, Donatella; Pardo, Emilio
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	28
Pages of publication	8827 - 8832
a	36.382 ± 0.003 Å
b	36.382 ± 0.003 Å
c	15.489 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	20502 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	123
Hermann-Mauguin space group symbol	P 4/m m m
Hall space group symbol	-P 4 2
Residual factor for all reflections	0.1904
Residual factor for significantly intense reflections	0.1472
Weighted residual factors for significantly intense reflections	0.4171
Weighted residual factors for all reflections included in the refinement	0.4417
Goodness-of-fit parameter for all reflections included in the refinement	1.365
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242495 (current)	2019-11-26	cif/ Adding structures of 4132525 via cif-deposit CGI script.	4132525.cif