Crystallography Open Database

Information card for entry 4080907

Preview

Coordinates	4080907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H70 Au3 Br Cu O4 P3
Calculated formula	C85 H70 Au3 Br Cu O4 P3
SMILES	[Au](C#CC(O)(c1ccccc1)c1ccccc1)[P](C([P]([Au]1)(c2ccccc2)c2ccccc2)[P]([Au][C]2#[C]([Cu]23(Br)[C]1#[C]3C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	Toward Luminescence Vapochromism of Tetranuclear AuI‒CuIClusters
Authors of publication	Shakirova, Julia R.; Grachova, Elena V.; Melnikov, Alexei S.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Haukka, Matti; Pakkanen, Tapani A.; Koshevoy, Igor O.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4061
a	21.461 ± 0.0015 Å
b	14.7834 ± 0.0009 Å
c	25.4063 ± 0.0016 Å
α	90°
β	112.321 ± 0.001°
γ	90°
Cell volume	7456.6 ± 0.8 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
178698 (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 4/08/09.	4080907.cif
87945	2013-08-27	cif/ Adding structures of 4080902, 4080903, 4080904, 4080905, 4080906, 4080907 via cif-deposit CGI script.	4080907.cif