Crystallography Open Database

Information card for entry 1547531

Preview

Coordinates	1547531.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2
Formula	C262 H348 Ag8 Cl12 Cu8
Calculated formula	C262 H348 Ag8 Cl12 Cu8
SMILES	[Ag]12345[Cu]([C](#Cc6cc(cc(c6)C(C)(C)C)C(C)(C)C)[Ag]678[Cu]9[C]7([Ag]7[C]%10%11([Ag]%12([C]9#Cc9cc(cc(c9)C(C)(C)C)C(C)(C)C)[C]98([Ag]8%13[C]4([Cu]1[C](#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)[Ag]1[C]([Ag]4%14%10[Cu]%10%11([Ag]%11%15([Cu]([C]4#[C]%14c4cc(cc(c4)C(C)(C)C)C(C)(C)C)[C]%11#Cc4cc(cc(c4)C(C)(C)C)C(C)(C)C)([Cu]([C]%12%15#Cc4cc(cc(c4)C(C)(C)C)C(C)(C)C)[C]%13#Cc4cc(cc(c4)C(C)(C)C)C(C)(C)C)[C]8%10#Cc4cc(cc(c4)C(C)(C)C)C(C)(C)C)[Cu]269[C]51#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)([Cu][C]7#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)[C]3#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
Title of publication	Assembly of strongly phosphorescent hetero-bimetallic and -trimetallic [2]catenane structures based on a coinage metal alkynyl system
Authors of publication	Chang, Xiao-Yong; Xu, Guang-Tao; Cao, Bei; Wang, Juan-Yu; Huang, Jie-Sheng; Che, Chi-Ming
Journal of publication	Chem. Sci.
Year of publication	2017
a	20.1746 ± 0.0012 Å
b	20.4429 ± 0.0012 Å
c	34.225 ± 0.002 Å
α	87.8191 ± 0.0017°
β	73.8816 ± 0.0016°
γ	72.2845 ± 0.0016°
Cell volume	12900.8 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2342
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201668 (current)	2017-10-04	cif/ Adding structures of 1547531, 1547532, 1547533, 1547534, 1547535, 1547536, 1547537 via cif-deposit CGI script.	1547531.cif