Crystallography Open Database

Information card for entry 1557472

Preview

Coordinates	1557472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 Cl6 Cu3 N20 O2 S4
Calculated formula	C18 H32 Cl6 Cu3 N20 O2 S4
SMILES	[Cu]123(Cl)(Cl)[n]4nnn(c4SCSc4[n]1([n]([Cu](Cl)([OH2])(Cl)([n]1[n]5[Cu](Cl)(Cl)[n]6nnn(c6SCSc5n(n1)C)C)[OH2])nn4C)[Cu]1(Cl)(Cl)[n]4nnn(c4SCSc4[n]31[n]([Cu]([Cl]2)([n]1[n]2[Cu](Cl)(Cl)[n]3nnn(c3SCSc2n(n1)C)C)([OH2])(Cl)[OH2])nn4C)C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
Title of publication	Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands
Authors of publication	Gómez-Paz,; Carballo,; Lago,; Vázquez-López,
Journal of publication	Chemistry
Year of publication	2020
Journal volume	2
Journal issue	1
Pages of publication	33 - 49
a	6.7181 ± 0.0005 Å
b	12.9961 ± 0.0009 Å
c	12.9971 ± 0.0009 Å
α	64.067 ± 0.002°
β	79.492 ± 0.002°
γ	82.134 ± 0.002°
Cell volume	1001.29 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0247
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
258180 (current)	2020-10-07	cif/ Updating files of 1557471, 1557472, 1557473, 1557474 Original log message: Adding full bibliography for 1557471--1557474.cif.	1557472.cif
249064	2020-03-05	cif/ Adding structures of 1557471, 1557472, 1557473, 1557474 via cif-deposit CGI script.	1557472.cif