Crystallography Open Database

Information card for entry 2238957

Preview

Coordinates	2238957.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(μ-4-sulfamoylbenzoato)bis[chloro(di-2-pyridylamine)copper(II)] dihydrate
Formula	C34 H34 Cl2 Cu2 N8 O10 S2
Calculated formula	C34 H34 Cl2 Cu2 N8 O10 S2
SMILES	NS(=O)(=O)c1ccc(cc1)C1=[O][Cu]2(O1)(Cl)[n]1ccccc1Nc1[n]2cccc1.O
Title of publication	Bis(μ-4-sulfamoylbenzoato)bis[chloro(di-2-pyridylamine)copper(II)] dihydrate
Authors of publication	Li, Xin-Hua
Journal of publication	Acta Crystallographica Section E Structure Reports Online
Year of publication	2005
Journal volume	61
Journal issue	12
Pages of publication	m2623
a	8.4996 ± 0.0006 Å
b	20.1067 ± 0.0014 Å
c	11.774 ± 0.0008 Å
α	90°
β	103.544 ± 0.001°
γ	90°
Cell volume	1956.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2238957.cif
96679	2014-01-29	cif/ Adding structures of 2238957 via cif-deposit CGI script.	2238957.cif