Crystallography Open Database

Information card for entry 1567239

Preview

Coordinates	1567239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H148 Ag2 B2 F20 N24 O2 Pd4 Si2
Calculated formula	C88 H148 Ag2 B2 F20 N24 O2 Pd4 Si2
SMILES	[B](F)(F)(F)[F-].C1C[N]23[Ag]45([N]61CC[N]14Cc4cc[n](cc4)[Pd]4([N](CC[N]4(C)C)(C)C)[n]4ccc(C[N]78CC[N]9([Ag]%107([OH2])[N](CC9)(Cc7cc[n](cc7)[Pd]7([n]9ccc(C2)cc9)[N](CC[N]7(C)C)(C)C)CC[N]%10(Cc2cc[n](cc2)[Pd]2([n]7ccc(cc7)C6)[N](C)(C)CC[N]2(C)C)CC8)Cc2cc[n]([Pd]6([N](C)(C)CC[N]6(C)C)[n]6ccc(C[N]5(CC3)CC1)cc6)cc2)cc4)[OH2].F[Si](F)(F)(F)(F)F.[B](F)(F)(F)[F-].[F-][Si](F)(F)(F)(F)[F-]
Title of publication	Adaptive coordination assemblies based on a flexible tetraazacyclododecane ligand for promoting carbon dioxide fixation
Authors of publication	Li, Shao-Chuan; Liu, Caiping; chen, qihui; Jiang, Feilong; Yuan, Daqiang; Sun, Qing-Fu; Hong, Maochun
Journal of publication	Chemical Science
Year of publication	2022
a	13.5019 ± 0.0003 Å
b	14.026 ± 0.0003 Å
c	20.0093 ± 0.0005 Å
α	72.754 ± 0.002°
β	73.765 ± 0.002°
γ	80.009 ± 0.002°
Cell volume	3457.63 ± 0.15 Å³
Cell temperature	105.1 ± 0.2 K
Ambient diffraction temperature	105.1 ± 0.2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2111
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276577 (current)	2022-07-06	cif/ Adding structures of 1567231, 1567232, 1567233, 1567234, 1567235, 1567236, 1567237, 1567238, 1567239, 1567240 via cif-deposit CGI script.	1567239.cif