Crystallography Open Database

Information card for entry 4121892

Preview

Coordinates	4121892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H39 Cl2 Cu N3 O11 S
Calculated formula	C28 H39 Cl2 Cu N3 O11 S
Title of publication	Tuning of the Copper-Thioether Bond in Tetradentate N3S(thioether) Ligands; O-O Bond Reductive Cleavage via a [Cu(II)2(μ-1,2-peroxo)](2+)/[Cu(III)2(μ-oxo)2](2+) Equilibrium.
Authors of publication	Kim, Sunghee; Ginsbach, Jake W.; Billah, A. Imtiaz; Siegler, Maxime A.; Moore, Cathy D.; Solomon, Edward I.; Karlin, Kenneth D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	22
Pages of publication	8063
a	11.0119 ± 0.0002 Å
b	26.6898 ± 0.0006 Å
c	11.0783 ± 0.0002 Å
α	90°
β	93.1668 ± 0.0019°
γ	90°
Cell volume	3251 ± 0.11 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	0.0436
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179020 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/18.	4121892.cif
115794	2014-06-05	cif/ Updating files of 4121890, 4121891, 4121892, 4121893, 4121894, 4121895 Original log message: Adding full bibliography for 4121890--4121895.cif.	4121892.cif
114283	2014-05-23	cif/ Adding structures of 4121892 via cif-deposit CGI script.	4121892.cif