Crystallography Open Database

Information card for entry 7005884

Preview

Coordinates	7005884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 Cl2 Cu N3 O14
Calculated formula	C28 H35 Cl2 Cu N3 O14
SMILES	[Cu]12(Cl)[N](CCO[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	9.8818 ± 0.0011 Å
b	13.5064 ± 0.0015 Å
c	12.5856 ± 0.0015 Å
α	90°
β	91.8462 ± 0.0004°
γ	90°
Cell volume	1678.9 ± 0.3 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7005884.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005884.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005884.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005884.cif