Crystallography Open Database

Information card for entry 4081607

Preview

Coordinates	4081607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H70 Ag2 Au2 Cl4 O8 P6
Calculated formula	C81 H70 Ag2 Au2 Cl4 O8 P6
SMILES	[Au]([C](#Cc1ccccc1)[Ag]1[P](C[P]2(C[P]([Ag][P](C[P]([Au]2)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCl
Title of publication	Structures and Phosphorescence Properties of Triphosphine-Supported Au2Ag2and Au8Ag4Alkynyl Cluster Complexes
Authors of publication	Xu, Liang-Jin; Wang, Jin-Yun; Zhang, Li-Yi; Shi, Lin-Xi; Chen, Zhong-Ning
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5402
a	12.546 ± 0.005 Å
b	31.356 ± 0.013 Å
c	20.621 ± 0.009 Å
α	90°
β	91.54 ± 0.008°
γ	90°
Cell volume	8109 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178705 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16.	4081607.cif
89770	2013-11-10	cif/ Adding structures of 4081607 via cif-deposit CGI script.	4081607.cif