Crystallography Open Database

Information card for entry 2020980

2020979 << 2020980 >> 2020981

Preview

Coordinates	2020980.cif
Structure factors	2020980.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris[μ-diphenyl(pyridin-2-yl)phosphane-κ^2^<i>P</i>:<i>N</i>]di-μ~3~-iodido-tricopper(I)(3 <i>Cu</i>—<i>Cu</i>) hexafluoridophosphate
Formula	C51 H42 Cu3 F6 I2 N3 P4
Calculated formula	C51 H42 Cu3 F6 I2 N3 P4
SMILES	[I]12[Cu]3456[I]7[Cu]813([Cu]247([P](c1[n]8cccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1[P]5(c1ccccc1)c1ccccc1)[P](c1[n]6cccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A novel luminescent ionic trinuclear Cu~3~I~2~ cluster cuprous complex supported by a P^N ligand: synthesis, structure characterization, properties and TD‒DFT calculations
Authors of publication	Zhu, Qiu-Meng; Song, Li; Chai, Wen-Xiang; Shen, Hang-Yan; Wei, Qin-Hua; Qin, Lai-Shun
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	62 - 68
a	18.931 ± 0.0013 Å
b	12.4391 ± 0.0006 Å
c	21.78 ± 0.0011 Å
α	90°
β	98.012 ± 0.005°
γ	90°
Cell volume	5078.8 ± 0.5 Å³
Cell temperature	171.6 K
Ambient diffraction temperature	171.6 K
Number of distinct elements	7
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	0.0652
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205705 (current)	2018-01-26	cif/ hkl/ Adding structures of 2020980 via cif-deposit CGI script.	2020980.cif 2020980.hkl