Crystallography Open Database

Information card for entry 4510140

Preview

Coordinates	4510140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 Cu4 I4 S4
Calculated formula	C16 H32 Cu4 I4 S4
SMILES	[I]12[Cu]3456([I]7[Cu]8914([I]1[Cu]4258([I]3[Cu]67914[S]1CCCC1)[S]1CCCC1)[S]1CCCC1)[S]1CCCC1
Title of publication	Structure, Dynamics, and Photophysics in the Copper(I) Iodide‒Tetrahydrothiophene System
Authors of publication	Henline, Kylie M.; Wang, Charles; Pike, Robert D.; Ahern, John C.; Sousa, Bryer; Patterson, Howard H.; Kerr, Andrew T.; Cahill, Christopher L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1449
a	9.5915 ± 0.0002 Å
b	10.8378 ± 0.0003 Å
c	15.7597 ± 0.0004 Å
α	73.217 ± 0.001°
β	72.4319 ± 0.0012°
γ	69.2273 ± 0.0011°
Cell volume	1429.64 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510140.cif
106356	2014-03-15	cif/ Adding structures of 4510140 via cif-deposit CGI script.	4510140.cif