Crystallography Open Database

Information card for entry 4134050

Preview

Coordinates	4134050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H27 Mg2.25 N3 O13 Ti0.75
Calculated formula	C45 H27 Mg2.244 N3 O13 Ti0.756
Title of publication	Pore-Space-Partition-Enabled Exceptional Ethane Uptake and Ethane-Selective Ethane‒Ethylene Separation
Authors of publication	Yang, Huajun; Wang, Yanxiang; Krishna, Rajamani; Jia, Xiaoxia; Wang, Yong; Hong, Anh N.; Dang, Candy; Castillo, Henry E.; Bu, Xianhui; Feng, Pingyun
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	17.234 ± 0.004 Å
b	17.234 ± 0.004 Å
c	14.537 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3739.2 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
247267 (current)	2020-01-28	cif/ Adding structures of 4134048, 4134049, 4134050, 4134051, 4134052, 4134053, 4134054 via cif-deposit CGI script.	4134050.cif