Crystallography Open Database

Information card for entry 1547532

Preview

Coordinates	1547532.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4
Formula	C328 H396 Ag4 Au8 Cl12 Cu4
Calculated formula	C328 H396 Ag4 Au8 Cl12 Cu4
SMILES	[Au]1[C]2#[C](c3cc(cc(c3)C(C)(C)C)C(C)(C)C)[Cu]342[Au]2[C](#Cc5cc(cc(c5)C(C)(C)C)C(C)(C)C)[Ag]56[Au]7[C](#Cc8cc(cc(c8)C(C)(C)C)C(C)(C)C)[Ag]8[C]9%10[Au]([Cu]%119([C]1#[C]%11c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[C]#%10c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[C](#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)[Ag]1[C]([Au][C]6#Cc6cc(cc(c6)C(C)(C)C)C(C)(C)C)([Ag]([C]32#[C]4c2cc(cc(c2)C(C)(C)C)C(C)(C)C)([C]7#Cc2cc(cc(c2)C(C)(C)C)C(C)(C)C)[C](#Cc2cc(cc(c2)C(C)(C)C)C(C)(C)C)[Au]2[Cu]346([Au]([C]7#[C](c9cc(cc(c9)C(C)(C)C)C(C)(C)C)[Cu]9%107[Au]([C]59#[C]%10c5cc(cc(c5)C(C)(C)C)C(C)(C)C)[C]8#Cc5cc(C(C)(C)C)cc(c5)C(C)(C)C)[C]4#[C]6c4cc(cc(c4)C(C)(C)C)C(C)(C)C)[C]12#[C]3c1cc(cc(c1)C(C)(C)C)C(C)(C)C)#Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1
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	20.2863 ± 0.0014 Å
b	25.3095 ± 0.0017 Å
c	30.667 ± 0.002 Å
α	88.693 ± 0.001°
β	83.335 ± 0.001°
γ	77.746 ± 0.001°
Cell volume	15282.8 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2441
Weighted residual factors for all reflections included in the refinement	0.2564
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1547532.cif