Crystallography Open Database

Information card for entry 4131824

Preview

Coordinates	4131824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C174 H170 B0.5 Co4 F2 I7.5 N36 O14
Calculated formula	C174 H152 B0.5 Co4 F2 I7.5 N36 O14
Title of publication	Catalysis in a Cationic Coordination Cage Using a Cavity-Bound Guest and Surface-Bound Anions: Inhibition, Activation, and Autocatalysis.
Authors of publication	Cullen, William; Metherell, Alexander J.; Wragg, Ashley B.; Taylor, Christopher G. P.; Williams, Nicholas H.; Ward, Michael D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	8
Pages of publication	2821 - 2828
a	32.939 ± 0.003 Å
b	29.973 ± 0.002 Å
c	40.4 ± 0.003 Å
α	90°
β	96.126 ± 0.003°
γ	90°
Cell volume	39658 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1656
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.2535
Weighted residual factors for all reflections included in the refinement	0.2983
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
241959 (current)	2019-11-25	cif/ Adding structures of 4131824 via cif-deposit CGI script.	4131824.cif