Crystallography Open Database

Information card for entry 7231844

Preview

Coordinates	7231844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 Cl4 Cu Na O6 S4
Calculated formula	C36 H52 Cl4 Cu Na O6 S4
SMILES	c12c(ccc(c1S[Cu]1(S2)Sc2c(S1)c(Cl)ccc2Cl)Cl)Cl.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Copper dithiolene [Cu(SC6H2Cl2S)2]− units connected to alkaline/copper complexes: from ionic assemblies to discrete molecular entities and coordination polymers
Authors of publication	Amo-Ochoa, Pilar; Castillo, Oscar; Delgado, Esther; Gallut, Ana; Hernández, Elisa; Perles, Josefina; Zamora, Félix
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	6
Pages of publication	957
a	21.805 ± 0.0006 Å
b	12.6126 ± 0.0004 Å
c	16.2518 ± 0.0005 Å
α	90°
β	107.833 ± 0.001°
γ	90°
Cell volume	4254.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0437
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223600 (current)	2019-11-07	cif/ Updating files of 7231844, 7231845, 7231846, 7231847, 7231848 Original log message: Adding full bibliography for 7231844--7231848.cif.	7231844.cif
212092	2018-11-22	cif/ Adding structures of 7231844, 7231845, 7231846, 7231847, 7231848 via cif-deposit CGI script.	7231844.cif