Crystallography Open Database

Information card for entry 7055177

Preview

Coordinates	7055177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Cu F6 N12 O12 S4
Calculated formula	C26 H28 Cu F6 N12 O12 S4
Title of publication	V(iv), Fe(ii), Ni(ii) and Cu(ii) complexes bearing 2,2,2-tris(pyrazol-1-yl)ethyl methanesulfonate: application as catalysts for the cyclooctane oxidation
Authors of publication	Silva, Telma F. S.; Rocha, Bruno G. M.; Guedes da Silva, M. Fátima C.; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	1
Pages of publication	528
a	8.2321 ± 0.0007 Å
b	9.8695 ± 0.0008 Å
c	12.5776 ± 0.001 Å
α	101.763 ± 0.003°
β	103.543 ± 0.002°
γ	100.003 ± 0.003°
Cell volume	945.92 ± 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	0.1003
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1943
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176131 (current)	2016-02-05	cif/ Updating files of 7055177 Original log message: Adding full bibliography for 7055177.cif.	7055177.cif
170388	2015-11-18	cif/ Adding structures of 7055177 via cif-deposit CGI script.	7055177.cif