Crystallography Open Database

Information card for entry 1566239

Preview

Coordinates	1566239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.27 H22 Al Cl2 Cr0.18 O15.33 Zr3
Calculated formula	C45.26 H22 Al Cl2 Cr0.184 O15.3334 Zr3
Title of publication	Ethylene polymerization with a crystallographically well-defined metal–organic framework supported catalyst
Authors of publication	Goetjen, Timothy A.; Knapp, Julia G.; Syed, Zoha H.; Hackler, Ryan A.; Zhang, Xuan; Delferro, Massimiliano; Hupp, Joseph T.; Farha, Omar K.
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	5
Pages of publication	1619 - 1627
a	39.433 ± 0.003 Å
b	39.433 ± 0.003 Å
c	16.2564 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	21891 ± 2 Å³
Cell temperature	200.15 K
Ambient diffraction temperature	200.15 K
Number of distinct elements	7
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2678
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
274937 (current)	2022-05-05	cif/ Updating files of 1566239 Original log message: Adding full bibliography for 1566239.cif.	1566239.cif
272396	2022-02-02	cif/ Adding structures of 1566239 via cif-deposit CGI script.	1566239.cif