Crystallography Open Database

Information card for entry 4303057

Preview

Coordinates	4303057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cl2 Cu O11 S3
Calculated formula	C20 H26 Cl2 Cu O11 S3
SMILES	[Cu]12([S]3Cc4c(OCCOc5c(C[S]2CC[S]1CC3)cccc5)cccc4)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Donor-Set-Induced Coordination Sphere and Oxidation-State Switching in the Copper Complexes of O2S2X (X = S, O and NH) Macrocycles
Authors of publication	Minhye Jo; Joobeom Seo; Moo Lyong Seo; Kyu Seong Choi; Seong Keuck Cha; Leonard F. Lindoy; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8186 - 8191
a	10.314 ± 0.002 Å
b	15.819 ± 0.003 Å
c	30.975 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5053.8 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179068 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/30.	4303057.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303057.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303057.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.	4303057.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303057.cif