Crystallography Open Database

Information card for entry 4346116

Preview

Coordinates	4346116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H56 Cu4 I4 S4
Calculated formula	C24 H56 Cu4 I4 S4
SMILES	C(CC)[S](CCC)[Cu]12345[I]6[Cu]7893([I]1[Cu]1348([I]7[Cu]5693([I]21)[S](CCC)CCC)[S](CCC)CCC)[S](CCC)CCC
Title of publication	Reactivity of CuI and CuBr toward dialkyl sulfides RSR: from discrete molecular Cu4I4S4 and Cu8I8S6 clusters to luminescent copper(I) coordination polymers.
Authors of publication	Knorr, Michael; Bonnot, Antoine; Lapprand, Antony; Khatyr, Abderrahim; Strohmann, Carsten; Kubicki, Marek M.; Rousselin, Yoann; Harvey, Pierre D.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	4076 - 4093
a	15.0029 ± 0.0007 Å
b	17.3127 ± 0.001 Å
c	15.4099 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4002.6 ± 0.4 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	5
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
231621 (current)	2019-11-23	cif/ Adding structures of 4346110, 4346111, 4346112, 4346113, 4346114, 4346115, 4346116, 4346117, 4346118, 4346119, 4346120, 4346121, 4346122, 4346123 via cif-deposit CGI script.	4346116.cif