Crystallography Open Database

Information card for entry 4129716

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Coordinates	4129716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H137 Co2 K2 N12 O19.44
Calculated formula	C85.632 H136.26 Co2 K2 N11.98 O19.316
Title of publication	Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit.
Authors of publication	Stauber, Julia M.; Bloch, Eric D.; Vogiatzis, Konstantinos D.; Zheng, Shao-Liang; Hadt, Ryan G.; Hayes, Dugan; Chen, Lin X.; Gagliardi, Laura; Nocera, Daniel G.; Cummins, Christopher C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	49
Pages of publication	15354 - 15357
a	13.0171 ± 0.0007 Å
b	13.0171 ± 0.0007 Å
c	29.7312 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	4362.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2298
Weighted residual factors for all reflections included in the refinement	0.2539
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
240384 (current)	2019-11-25	cif/ Adding structures of 4129716 via cif-deposit CGI script.	4129716.cif