Crystallography Open Database

Information card for entry 7120644

7120643 << 7120644 >> 7120645

Preview

Coordinates	7120644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H78 Au9 B3 F12 N6 P6
Calculated formula	C102 H78 Au9 B3 F12 N6 P6
SMILES	[Au]12[Au]34[Au]5[n]6c([P]4(c4ccccc4)c4ccccc4)cccc6[Au]4[Au]67[Au]([n]8c([P]6(c6ccccc6)c6ccccc6)cccc28)c2cccc6[P]([Au]8([Au](c9cccc([P]3(c3ccccc3)c3ccccc3)[n]19)[n]26)[Au](c1[n]4c([P]7(c2ccccc2)c2ccccc2)ccc1)[n]1c([P]8(c2ccccc2)c2ccccc2)cccc51)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Intensely luminescent gold(I) phosphinopyridyl clusters: visualization of unsupported aurophilic interactions in solution
Authors of publication	Lei, Zhen; Zhang, Jin-Yuan; Guan, Zong-Jie; Wang, Quan-Ming
Journal of publication	Chem. Commun.
Year of publication	2017
a	24.8293 ± 0.0003 Å
b	19.8167 ± 0.0002 Å
c	27.5843 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	13572.4 ± 0.3 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.1854
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200807 (current)	2017-09-13	cif/ Adding structures of 7120643, 7120644 via cif-deposit CGI script.	7120644.cif