Crystallography Open Database

Information card for entry 4343309

Preview

Coordinates	4343309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Br4 Cl6 Cu4 N2 P2
Calculated formula	C36 H30 Br4 Cl6 Cu4 N2 P2
SMILES	[Cu]1234[Cu]567([Cu]89([Cu]1([Br]2)([Br]35)([Br]78)[n]1c([P]9(c2ccccc2)c2ccccc2)cccc1)[Br]6)[n]1c([P]4(c2ccccc2)c2ccccc2)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Subtle Modulation of Cu4X4L2 Phosphine Cluster Cores Leads to Changes in Luminescence.
Authors of publication	Chen, Kelly; Shearer, Jason; Catalano, Vincent J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	6245 - 6256
a	9.964 ± 0.0008 Å
b	14.5901 ± 0.0012 Å
c	15.9328 ± 0.0013 Å
α	79.2801 ± 0.0014°
β	85.9414 ± 0.0014°
γ	72.0265 ± 0.0013°
Cell volume	2164.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.45 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1
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
154597 (current)	2015-09-06	cif/ Updating files of 4343305, 4343306, 4343307, 4343308, 4343309, 4343310, 4343311, 4343312 Original log message: Adding full bibliography for 4343305--4343312.cif.	4343309.cif
139130	2015-06-13	cif/ Adding structures of 4343305, 4343306, 4343307, 4343308, 4343309, 4343310, 4343311, 4343312 via cif-deposit CGI script.	4343309.cif