Crystallography Open Database

Information card for entry 4102995

Preview

Coordinates	4102995.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4
Formula	C168 H216 Au4 Cu4 O16
Calculated formula	C168 H216 Au4 Cu4 O16
SMILES	[C]12#[C]([C@]3(O)CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CCC4=CC(=O)CC[C@]34C)[Cu]32[C](#[C]3[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[Au]([Au]2[C]3#[C]([C@]4(O)CC[C@@H]5[C@]4(C)CC[C@H]4[C@H]5CCC5=CC(CC[C@]45C)=O)[Cu]43[C](#[C]4[C@]3(O)CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CCC4[C@]3(C)CCC(C=4)=O)[Au][C]3#[C]([C@]4(O)CC[C@@H]5[C@]4(C)CC[C@H]4[C@H]5CCC5[C@]4(C)CCC(C=5)=O)[Cu]43[C]2#[C]4[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[C]2#[C]([C@]3(O)CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CCC4=CC(=O)CC[C@]34C)[Cu]32[C]([Au]1)#[C]3[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Title of publication	Luminescent Au(I)/Cu(I) Alkynyl Clusters with an Ethynyl Steroid and Related Aliphatic Ligands: An Octanuclear Au4Cu4 Cluster and Luminescence Polymorphism in Au3Cu2 Clusters
Authors of publication	Gerald F. Manbeck; William W. Brennessel; Robert A. Stockland; Richard Eisenberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	12307 - 12318
a	17.815 ± 0.002 Å
b	17.815 ± 0.002 Å
c	55.126 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	17496 ± 4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1235
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
178775 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/29.	4102995.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102995.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102995.cif
25931	2011-09-15	../uploads/cif-deposit/cod/cif Adding structures of 4102995 via cif-deposit CGI script.	4102995.cif