Crystallography Open Database

Information card for entry 4132747

Preview

Coordinates	4132747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H52 F24 O32 Zr6
Calculated formula	C108 H52 F24 O32 Zr6
Title of publication	Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.
Authors of publication	Liu, Jian; Ye, Jingyun; Li, Zhanyong; Otake, Ken-Ichi; Liao, Yijun; Peters, Aaron W.; Noh, Hyunho; Truhlar, Donald G.; Gagliardi, Laura; Cramer, Christopher J.; Farha, Omar K.; Hupp, Joseph T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	36
Pages of publication	11174 - 11178
a	39.341 ± 0.003 Å
b	39.341 ± 0.003 Å
c	16.4692 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	22075 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1141
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.2018
Weighted residual factors for all reflections included in the refinement	0.225
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
242660 (current)	2019-11-26	cif/ Adding structures of 4132747 via cif-deposit CGI script.	4132747.cif