Crystallography Open Database

Information card for entry 1544986

Preview

Coordinates	1544986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Cl4 Cu4 I4 N6 S4
Calculated formula	C36 H34 Cl4 Cu4 I4 N6 S4
SMILES	[I]1[Cu]2345[I]6[Cu]783([I][Cu]367[S](c6[n]5cccc6)Cc5[n]3c(ccc5)CSc3ncccc3)[I]2[Cu]214[S](c1[n]8cccc1)Cc1[n]2c(ccc1)CSc1ncccc1.ClCCl.ClCCl
Title of publication	Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation
Authors of publication	Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	2592
a	25.9718 ± 0.0006 Å
b	10.2757 ± 0.0002 Å
c	17.5936 ± 0.0004 Å
α	90°
β	90.94 ± 0.001°
γ	90°
Cell volume	4694.72 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
195004 (current)	2017-04-05	cif/ Updating files of 1544983, 1544984, 1544985, 1544986, 1544987, 1544988, 1544989 Original log message: Adding full bibliography for 1544983--1544989.cif.	1544986.cif
189807	2017-01-04	cif/ Adding structures of 1544983, 1544984, 1544985, 1544986, 1544987, 1544988, 1544989 via cif-deposit CGI script.	1544986.cif