Crystallography Open Database

Information card for entry 1517289

Preview

Coordinates	1517289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Cu2 F6 N4 O7 S3
Calculated formula	C25 H28 Cu2 F6 N4 O7 S3
SMILES	[Cu]123([OH][Cu]45([S]1c1c(cc(cc1C[N]5(Cc1[n]4cccc1)C)C)C[N]3(Cc1[n]2cccc1)C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	N2O reduction at a dissymmetric {Cu2S}-containing mixed-valent center
Authors of publication	Esmieu, Charlène; Orio, Maylis; Torelli, Stéphane; Le Pape, Laurent; Pécaut, Jacques; Lebrun, Colette; Ménage, Stéphane
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4774
a	9.6497 ± 0.0005 Å
b	10.7181 ± 0.0005 Å
c	16.889 ± 0.0008 Å
α	73.733 ± 0.004°
β	86.706 ± 0.004°
γ	69.619 ± 0.004°
Cell volume	1570.31 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517289.cif
126326	2014-11-06	cif/ Updating files of 1517286, 1517287, 1517288, 1517289 Original log message: Adding full bibliography for 1517286--1517289.cif.	1517289.cif
121112	2014-08-05	cif/ Adding structures of 1517286, 1517287, 1517288, 1517289 via cif-deposit CGI script.	1517289.cif