Crystallography Open Database

Information card for entry 7052654

Preview

Coordinates	7052654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Cu2 I2 S2
Calculated formula	C12 H26 Cu2 I2 S2
Title of publication	Effect of t-BuS vs. n-BuS on the topology, Cu⋯Cu distances and luminescence properties of 2D Cu4I4/RS(CH2)4SR metal‒organic frameworks
Authors of publication	Knorr, Michael; Guyon, Fabrice; Kubicki, Marek M.; Rousselin, Yoann; Aly, Shawkat M.; Harvey, Pierre D.
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	6
Pages of publication	1184
a	10.2016 ± 0.0004 Å
b	18.2596 ± 0.0008 Å
c	20.2098 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3764.6 ± 0.2 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
180080 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26.	7052654.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052654.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052654.cif
23558	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7052653, 7052654 via cif-deposit CGI script.	7052654.cif