Crystallography Open Database

Information card for entry 4343311

Preview

Coordinates	4343311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Cu4 I4 N2 P2
Calculated formula	C34 H28 Cu4 I4 N2 P2
SMILES	[Cu]12345[Cu]67([Cu]89([Cu]1([I]2)([I]478)[n]1c([P]9(c2ccccc2)c2ccccc2)cccc1)([I]3)[I]6)[n]1c([P]5(c2ccccc2)c2ccccc2)cccc1
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	16.609 ± 0.0007 Å
b	13.7822 ± 0.0006 Å
c	16.3524 ± 0.0007 Å
α	90°
β	99.8182 ± 0.0008°
γ	90°
Cell volume	3688.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.052
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0975
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.	4343311.cif
139130	2015-06-13	cif/ Adding structures of 4343305, 4343306, 4343307, 4343308, 4343309, 4343310, 4343311, 4343312 via cif-deposit CGI script.	4343311.cif