Crystallography Open Database

Information card for entry 4131823

Preview

Coordinates	4131823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C342 H334 Cl16 Co8 N72 O29
Calculated formula	C342 H288 Cl13.9998 Co8 N72 O28.9994
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	33.0793 ± 0.0005 Å
b	33.0793 ± 0.0005 Å
c	34.2247 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	32432.7 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.159
Residual factor for significantly intense reflections	0.1299
Weighted residual factors for significantly intense reflections	0.3901
Weighted residual factors for all reflections included in the refinement	0.4097
Goodness-of-fit parameter for all reflections included in the refinement	1.622
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
241958 (current)	2019-11-25	cif/ Adding structures of 4131823 via cif-deposit CGI script.	4131823.cif