Crystallography Open Database

Information card for entry 4117950

Preview

Coordinates	4117950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H66 Cu2 F12 N6 O4 Sb2
Calculated formula	C28 H66 Cu2 F12 N6 O4 Sb2
Title of publication	Geometric and Electronic Structure of [{Cu(MeAN)}2(μ-η2:η2(O22-))]2+ with an Unusually Long O-O Bond: O-O Bond Weakening vs Activation for Reductive Cleavage
Authors of publication	Ga Young Park; Munzarin F. Qayyum; Julia Woertink; Keith O. Hodgson; Britt Hedman; Amy A. Narducci Sarjeant; Edward I. Solomon; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8513 - 8524
a	8.3759 ± 0.0002 Å
b	21.409 ± 0.0005 Å
c	12.8492 ± 0.0003 Å
α	90°
β	107.149 ± 0.003°
γ	90°
Cell volume	2201.68 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117950.cif
75093	2013-03-07	cif/ Adding structures of 4117950 via cif-deposit CGI script.	4117950.cif