Crystallography Open Database

Information card for entry 4123020

Preview

Coordinates	4123020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 Co4 F6 N5 O12 P
Calculated formula	C30 H35 Co4 F6 N5 O12 P
SMILES	[Co]123456([Co]789%10([Co]%11%12%13([Co]1([O]2%11)([O]8%12)([O]=C(O4)C)([O]69)(OC(=[O]%13)C)[n]1ccccc1)([O]37)(OC(=[O]%10)C)[n]1ccccc1)(OC(=[O]5)C)[n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Water Oxidation Catalysis by Co(II) Impurities in Co(III)4O4 Cubanes.
Authors of publication	Ullman, Andrew M.; Liu, Yi; Huynh, Michael; Bediako, D. Kwabena; Wang, Hongsen; Anderson, Bryce L.; Powers, David C.; Breen, John J.; Abruña, Héctor D; Nocera, Daniel G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141204115603004
a	19.2399 ± 0.0015 Å
b	16.7691 ± 0.0013 Å
c	24.62 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7943.3 ± 1.1 Å³
Cell temperature	15 K
Ambient diffraction temperature	15 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256620 (current)	2020-09-22	cif/4 Fixing some Z values and formulae	4123020.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4123020.cif
128270	2014-12-06	cif/ Adding structures of 4123020 via cif-deposit CGI script.	4123020.cif