Crystallography Open Database

Information card for entry 1552784

Preview

Coordinates	1552784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H50 Cl12 Cu6 N6 O
Calculated formula	C18 H50 Cl12 Cu6 N6 O
SMILES	[Cu]12([Cu](Cl)([Cl]1)([Cl]2)Cl)([Cl][Cu]1234[Cu]567([Cu]8([Cu]15([Cl]6)([Cl]4)[Cl]8)([Cl]2)[Cl]7)[Cl]3)Cl.[NH+]1(CC[NH+](CC1)C)C.[NH+]1(CC[NH+](CC1)C)C.C1[NH+](CC[NH+](C1)C)C.O
Title of publication	Structural and Spectroscopic Investigations of Two [Cu<sub>4</sub>X<sub>6</sub>]<sup>2-</sup> (X = Cl<sup>-</sup>, Br<sup>-</sup>) Clusters: A Joint Theoretical and Experimental Work.
Authors of publication	Latouche, Camille; Gautier, Romain; Génois, Romain; Massuyeau, Florian
Journal of publication	The journal of physical chemistry. A
Year of publication	2018
Journal volume	122
Journal issue	19
Pages of publication	4628 - 4634
a	13.3441 ± 0.0013 Å
b	14.6101 ± 0.0009 Å
c	20.1415 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3926.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
227416 (current)	2019-11-11	cif/ Adding structures of 1552784 via cif-deposit CGI script.	1552784.cif