Crystallography Open Database

Information card for entry 7011512

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Coordinates	7011512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H48 Cl2 Cu O16 S8
Calculated formula	C16 H48 Cl2 Cu O16 S8
SMILES	CS(C)=[O][Cu]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.CS(C)=O.[O-]Cl(=O)(=O)=O.CS(C)=O.[O-]Cl(=O)(=O)=O
Title of publication	Structure of Jahn‒Teller distorted solvated copper(II) ions in solution, and in solids with apparently regular octahedral coordination geometry
Authors of publication	Ingmar Persson; Per Persson; Magnus Sandström; Ann-Sofi Ullström
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	7
Pages of publication	1256 - 1265
a	9.772 ± 0.004 Å
b	10.551 ± 0.004 Å
c	11.563 ± 0.004 Å
α	64.237 ± 0.006°
β	71.779 ± 0.006°
γ	87.448 ± 0.007°
Cell volume	1014 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	0.665
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
179819 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/15.	7011512.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011512.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011512.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.	7011512.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011512.cif