Crystallography Open Database

Information card for entry 4343307

Preview

Coordinates	4343307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 Br4 Cu4 N2 P2
Calculated formula	C34 H28 Br4 Cu4 N2 P2
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2cccc[n]2[Cu]234[Cu]5671[Br][Cu]187[n]7c([P](c9ccccc9)(c9ccccc9)[Cu]48([Br]2)([Br]35)[Br]61)cccc7
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	11.873 ± 0.0006 Å
b	11.6662 ± 0.0006 Å
c	13.3924 ± 0.0007 Å
α	90°
β	90.3793 ± 0.0009°
γ	90°
Cell volume	1854.98 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0799
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.	4343307.cif
139130	2015-06-13	cif/ Adding structures of 4343305, 4343306, 4343307, 4343308, 4343309, 4343310, 4343311, 4343312 via cif-deposit CGI script.	4343307.cif