Crystallography Open Database

Information card for entry 1548074

Preview

Coordinates	1548074.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[In(Phen)2Ag(C6H5F)][Al(OC(CF3)3)4]2
Formula	C80 H36 Ag Al2 F76 In N4 O8
Calculated formula	C80 H36 Ag Al2 F76 In N4 O8
SMILES	[In]12([Ag]34[cH]5[cH]3cc(c[cH]45)F)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.Fc1ccccc1.Fc1ccccc1.Fc1ccccc1
Title of publication	Cationic cluster formation versus disproportionation of low-valent indium and gallium complexes of 2,2'-bipyridine
Authors of publication	Martin R. Lichtenthaler; Florian Stahl; Daniel Kratzert; Lorenz Heidinger; Erik Schleicher; Julian Hamann; Daniel Himmel; Stefan Weber; Ingo Krossing
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	8288
a	16.4785 ± 0.0008 Å
b	23.7211 ± 0.0012 Å
c	25.2293 ± 0.0013 Å
α	90°
β	97.519 ± 0.003°
γ	90°
Cell volume	9777 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
203257 (current)	2017-11-17	cif/ Adding structures of 1548074 via cif-deposit CGI script.	1548074.cif