Crystallography Open Database

Information card for entry 4325445

Preview

Coordinates	4325445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 Cl2 Cu Hg2 I5 O3 S4 n2
Calculated formula	C20 H25 Cl2 Cu Hg2 I5 N2 O3 S4
SMILES	[Hg](I)(I)[S]1CC[S]2[Cu]34([n]5c(cccc5C2)C[S]3CC[S]4Cc2cccc(C1)c2)ON(=O)=O.[Hg](I)(I)[I-].C(Cl)Cl
Title of publication	Rational Approach to Endo/Exocoordinated Heteronuclear Macrocyclic network: Supramolecular Hg(ll), Cu(ll), and Hg(ll)/Cu(ll) Complexes of a NS4 Macrocycle
Authors of publication	Eunji Lee; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	5803 - 5807
a	8.5739 ± 0.0007 Å
b	13.887 ± 0.0011 Å
c	15.6684 ± 0.0012 Å
α	80.024 ± 0.003°
β	81.731 ± 0.004°
γ	89.926 ± 0.003°
Cell volume	1817.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2094
Weighted residual factors for all reflections included in the refinement	0.2145
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4325445.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325445.cif
44515	2012-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4325445 via cif-deposit CGI script.	4325445.cif