Crystallography Open Database

Information card for entry 7041622

Preview

Coordinates	7041622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H60 Cu2 P2 Se6 Sn
Calculated formula	C72 H60 Cu2 P2 Se6 Sn
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	13.4969 ± 0.0004 Å
b	13.4969 ± 0.0004 Å
c	33.8779 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	5344.6 ± 0.3 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	0.048
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0983
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	Yes
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.	7041622.cif
189935	2017-01-06	cif/ Adding structures of 7041622, 7041623 via cif-deposit CGI script.	7041622.cif