Crystallography Open Database

Information card for entry 7041623

Preview

Coordinates	7041623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H60 Ag2 P2 S6 Sn
Calculated formula	C72 H60 Ag2 P2 S6 Sn
SMILES	c1(ccccc1)[P]([Ag]12[S]([Sn]34([S]1c1ccccc1)([S]2c1ccccc1)[S](c1ccccc1)[Ag]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]3c1ccccc1)[S]4c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Optical properties of trinuclear metal chalcogenolate complexes - room temperature NIR fluorescence in [Cu2Ti(SPh)6(PPh3)2].
Authors of publication	Kühn, Michael; Lebedkin, Sergei; Weigend, Florian; Eichhöfer, Andreas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	5
Pages of publication	1502 - 1509
a	13.2373 ± 0.0019 Å
b	13.2373 ± 0.0019 Å
c	34.644 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	5257.2 ± 1.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
191668 (current)	2017-02-04	cif/ Updating files of 7041622, 7041623 Original log message: Adding full bibliography for 7041622--7041623.cif.	7041623.cif
189935	2017-01-06	cif/ Adding structures of 7041622, 7041623 via cif-deposit CGI script.	7041623.cif