Crystallography Open Database

Information card for entry 1549465

Preview

Coordinates	1549465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H87 Au13 Cu4 N3 P3 Se9
Calculated formula	C105 H87 Au13 Cu4 N3 P3 Se9
SMILES	[Au]123456789%10%11[Au]%12%13%14%15[Au]%16%17%181[Au]1%19%20%213[Au]3%222([Au]2%23%246[Au]6%254%12[Au]4%125%13[Au]5%13%267[Au]7%278([Au]8%10%1932[Se]([Cu]2%218([Au]%1157([Au]39%161[Se]([Cu]%12%133([Se]4c1ccccc1)[n]1c([P]%26(c3ccccc3)c3ccccc3)cccc1)c1ccccc1)[Se]2c1ccccc1)[Se]%20c1ccccc1)c1ccccc1)[Se]([Cu]%23%25%27([Se]6c1ccccc1)[n]1c([P]%24(c2ccccc2)c2ccccc2)cccc1)c1ccccc1)[Se]([Cu]%15%17%22([Se]%14c1ccccc1)[n]1c([P]%18(c2ccccc2)c2ccccc2)cccc1)c1ccccc1
Title of publication	Single Ligand Exchange on an Au-Cu Bimetal Nanocluster and Mechanism
Authors of publication	Song, Yongbo; Lv, Ying; Zhou, Meng; Luo, Tian-Yi; Zhao, Shuo; Rosi, Nathaniel L.; Yu, Haizhu; Zhu, Manzhou; Jin, Rongchao
Journal of publication	Nanoscale
Year of publication	2018
a	24.2592 ± 0.0006 Å
b	24.2592 ± 0.0006 Å
c	74.473 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	37956.2 ± 1.7 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1777
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
207979 (current)	2018-05-25	cif/ Adding structures of 1549465 via cif-deposit CGI script.	1549465.cif