Crystallography Open Database

Information card for entry 4325444

Preview

Coordinates	4325444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Cu O7 S4 n3
Calculated formula	C20 H27 Cu N3 O7 S4
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	8.5234 ± 0.0004 Å
b	10.5146 ± 0.0006 Å
c	15.8863 ± 0.0012 Å
α	96.754 ± 0.004°
β	102.105 ± 0.004°
γ	113.81 ± 0.002°
Cell volume	1240.61 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0427
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4325444.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325444.cif
44514	2012-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4325444 via cif-deposit CGI script.	4325444.cif