Crystallography Open Database

Information card for entry 7005885

Preview

Coordinates	7005885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 Cl2 Cu N3 O13 S
Calculated formula	C28 H35 Cl2 Cu N3 O13 S
SMILES	[Cu]12(Cl)[N](CCS[C@@H]3O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)COC(=O)C)(Cc3[n]1cccc3)Cc1[n]2cccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Asymmetric sulfur atom coordination in a copper(II) dipicolylamine (DPA) complex with a thioglycoside ligand.
Authors of publication	Sugai, Yuko; Fujii, Shoko; Fujimoto, Tomomi; Yano, Shigenobu; Mikata, Yuji
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	33
Pages of publication	3705 - 3709
a	8.9194 ± 0.0002 Å
b	12.9185 ± 0.0005 Å
c	29.3079 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3377 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7005885.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005885.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005885.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005885.cif