Crystallography Open Database

Information card for entry 1564953

Preview

Coordinates	1564953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[CuI(14-S~4~)(MeCN)PF6]}n
Formula	C12 H23 Cu F6 N P S4
Calculated formula	C12 H23 Cu F6 N P S4
Title of publication	Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.
Authors of publication	Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried
Journal of publication	Faraday discussions
Year of publication	2022
Journal volume	234
Journal issue	0
Pages of publication	70 - 85
a	8.9013 ± 0.0013 Å
b	10.1583 ± 0.0015 Å
c	12.8933 ± 0.0018 Å
α	71.697 ± 0.005°
β	70.925 ± 0.005°
γ	67.975 ± 0.005°
Cell volume	996.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
275781 (current)	2022-06-06	cif/ Updating files of 1564950, 1564951, 1564952, 1564953, 1564954, 1564955, 1564956, 1564957, 1564958, 1564959, 1564960 Original log message: Adding full bibliography for 1564950--1564960.cif.	1564953.cif
269983	2021-10-17	cif/ Adding structures of 1564950, 1564951, 1564952, 1564953, 1564954, 1564955, 1564956, 1564957, 1564958, 1564959, 1564960 via cif-deposit CGI script.	1564953.cif