Crystallography Open Database

Information card for entry 4503262

Preview

Coordinates	4503262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 Cu N6 O16 S2
Calculated formula	C28 H42 Cu N6 O16 S2
SMILES	c1ccc2c(ccc3c2[n]1[Cu]1(O3)[n]2cccc3c(ccc(c23)O1)S(=O)(=O)[O-])S(=O)(=O)[O-].[nH]1cc[n+](c1)CCCC[n+]1cc[nH]c1.O.O.O.O.O.O.O.O
Title of publication	Fine Tuning of the Cu(II)-Bis(imidazole) Networks by Changing Sulfonate Anions
Authors of publication	Zhang, Wen-Li; Liu, Ying-Ying; Ma, Jian-Fang; Jiang, Hui; Yang, Jin; Ping, Guang-Ju
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	4
Pages of publication	1250
a	8.583 ± 0.005 Å
b	8.705 ± 0.004 Å
c	12.119 ± 0.008 Å
α	97.08 ± 0.02°
β	93.54 ± 0.02°
γ	93.01 ± 0.02°
Cell volume	895.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0511
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179563 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32.	4503262.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503262.cif
41451	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503259, 4503260, 4503261, 4503262, 4503263, 4503264, 4503265 via cif-deposit CGI script.	4503262.cif