Crystallography Open Database

Information card for entry 7201172

7201171 << 7201172 >> 7201173

Preview

Coordinates	7201172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Cl2 Cu2 N10 O10 S4
Calculated formula	C28 H40 Cl2 Cu2 N10 O10 S4
SMILES	c12ccccc1C=[N]1NC3C(=O)NC(=O)N[N]=3[Cu]31(O2)[Cl][Cu]12([N](=Cc4c(cccc4)O2)NC2C(=O)NC(=O)N[N]1=2)[Cl]3.O=S(C)C.S(=O)(C)C.O=S(C)C.O=S(C)C
Title of publication	Structural characterization of a highly active superoxide-dismutase mimic
Authors of publication	Balasubramanian, Vimalkumar; Ezhevskaya, Maria; Moons, Hans; Neuburger, Markus; Cristescu, Carol; Van Doorslaer, Sabine; Palivan, Cornelia
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2009
Journal volume	11
Journal issue	31
Pages of publication	6778 - 6787
a	8.2044 ± 0.0005 Å
b	10.5939 ± 0.0006 Å
c	12.6014 ± 0.0007 Å
α	111.339 ± 0.002°
β	97.147 ± 0.002°
γ	99.073 ± 0.002°
Cell volume	987.54 ± 0.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0788
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for all reflections	0.0623
Weighted residual factors for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.0365
Goodness-of-fit parameter for all reflections included in the refinement	1.1069
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
180342 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/11.	7201172.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201172.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201172.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7201172.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201172.cif