Crystallography Open Database

Information card for entry 7126105

Preview

Coordinates	7126105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H76 Cu F6 N4 O6 S2
Calculated formula	C78 H76 Cu F6 N4 O6 S2
Title of publication	[Cu(4-phenylpyridine)<sub>4</sub>(trifluoromethanesulfonate)<sub>2</sub>], a Werner complex that exhibits high selectivity for o-xylene.
Authors of publication	Kałuża, Adrianna M; Mukherjee, Soumya; Wang, Shi-Qiang; O'Hearn, Daniel J; Zaworotko, Michael J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	13
Pages of publication	1940 - 1943
a	10.166 ± 0.002 Å
b	13.051 ± 0.003 Å
c	15.236 ± 0.004 Å
α	72.382 ± 0.007°
β	74.26 ± 0.007°
γ	69.168 ± 0.006°
Cell volume	1770.1 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
248732 (current)	2020-03-04	cif/ Adding structures of 7126102, 7126103, 7126104, 7126105, 7126106 via cif-deposit CGI script.	7126105.cif