Crystallography Open Database

Information card for entry 4129388

Preview

Coordinates	4129388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C157 H144 Ag8 Au8 B10 F40 N24 O6 P8
Calculated formula	C157 H112 Ag8 Au8 B10 F40 N24 O6 P8
SMILES	[Ag]123([Au]45678[Ag]9([Au]%10%11%125[Ag]5([Au]%13%14%15%10[Ag]%10([Au]14%13([P](c1cccc[n]%101)(c1cccc[n]31)c1ccccc1)[C]7%12%15C(=O)c1cccc[n]81)([n]1c([P]%14(c3cccc[n]53)c3ccccc3)cccc1)[N]#CC)([n]1c([P]%11(c3cccc[n]93)c3ccccc3)cccc1)[N]#CC)([n]1c([P]6(c3cccc[n]23)c2ccccc2)cccc1)[N]#CC)[N]#CC.[Ag]123([Au]4567[Ag]8([Au]9%10%114[Ag]4%12([Au]%13%14%159[Ag]9([Au]15%13([P](c1cccc[n]31)(c1cccc[n]91)c1ccccc1)[C]7%11%15C(=O)c1cccc[n]41)([n]1c([P]%14(c3cccc[n]%123)c3ccccc3)cccc1)[N]#CC)[n]1c([P]%10(c3cccc[n]83)c3ccccc3)cccc1)([n]1c([P]6(c3cccc[n]23)c2ccccc2)cccc1)[OH2])[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC.OC.OC
Title of publication	Highly Active Gold(I)-Silver(I) Oxo Cluster Activating sp³ C-H Bonds of Methyl Ketones under Mild Conditions.
Authors of publication	Pei, Xiao-Li; Yang, Yang; Lei, Zhen; Chang, Shan-Shan; Guan, Zong-Jie; Wan, Xian-Kai; Wen, Ting-Bin; Wang, Quan-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	16
Pages of publication	5520 - 5525
a	19.9871 ± 0.0013 Å
b	20.5857 ± 0.001 Å
c	28.8504 ± 0.0016 Å
α	94.618 ± 0.004°
β	106.315 ± 0.005°
γ	108.447 ± 0.005°
Cell volume	10618.3 ± 1.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1069
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.2037
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240108 (current)	2019-11-25	cif/ Adding structures of 4129383, 4129384, 4129385, 4129386, 4129387, 4129388, 4129389, 4129390, 4129391, 4129392, 4129393, 4129394 via cif-deposit CGI script.	4129388.cif