Crystallography Open Database

Information card for entry 4117842

Preview

Coordinates	4117842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C133 H168 Au8 Cu8 O16
Calculated formula	C133 H168 Au8 Cu8 O16
SMILES	[C]12#[C](C3(CCCC3)O)[Cu]32[C](#[C]3C2(CCCC2)O)[Au][C]2#[C](C3(CCCC3)O)[Cu]32[C](#[C]3C2(CCCC2)O)[Au]1.c1ccccc1C
Title of publication	Modulation of Metallophilic Bonds: Solvent-Induced Isomerization and Luminescence Vapochromism of a Polymorphic Au-Cu Cluster
Authors of publication	Igor O. Koshevoy; Yuh-Chia Chang; Antti J. Karttunen; Matti Haukka; Tapani Pakkanen; Pi-Tai Chou
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6564 - 6567
a	15.3186 ± 0.0012 Å
b	20.945 ± 0.0017 Å
c	21.9478 ± 0.0016 Å
α	98.87 ± 0.004°
β	110.22 ± 0.004°
γ	90.562 ± 0.004°
Cell volume	6513.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1084
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117842.cif
74968	2013-03-05	cif/ Adding structures of 4117842 via cif-deposit CGI script.	4117842.cif