Crystallography Open Database

Information card for entry 4307001

Preview

Coordinates	4307001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 Cl2 Cu N5 O10 S2
Calculated formula	C29 H21 Cl2 Cu N5 O10 S2
SMILES	[Cu]123[n]4c(scc4c4ccccc4)c4[n]1c(ccc4)c1[n]2c(ccc1)c1[n]3c(cs1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N(=O)(C)=O
Title of publication	Localization and Delocalization in a Mixed-Valence Dicopper Helicate
Authors of publication	John C. Jeffery; Thomas Riis-Johannessen; Callum J. Anderson; Christopher J. Adams; Adam Robinson; Stephen P. Argent; Michael D. Ward; Craig R. Rice
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2417 - 2426
a	15.8162 ± 0.0002 Å
b	12.9136 ± 0.0002 Å
c	16.8236 ± 0.0002 Å
α	90°
β	114.075 ± 0.001°
γ	90°
Cell volume	3137.22 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0355
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179108 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307001.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307001.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307001.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307001.cif