Crystallography Open Database

Information card for entry 7244264

Preview

Coordinates	7244264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 B Cu F4 N4 P2
Calculated formula	C45 H40 B Cu F4 N4 P2
SMILES	[Cu]12([P](CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c(ccc3c1c1[n]2c(ccc1cc3)C)C.[B](F)(F)(F)[F-]
Title of publication	Designing luminescent diimine-Cu(i)–phosphine complexes by tuning N-ligand and counteranions: correlation of weak interactions, luminescence and THz absorption spectra
Authors of publication	Sun, Zhen-Zhou; Zhu, Ning; Pan, Xun; Hu, Fu-Zhen; Wang, Guo; Yang, Yu-Ping; Qiu, Qi-Ming; Li, Zhong-Feng; Xin, Xiu-Lan; Liu, Jian-Ming; Li, Xiao-Qi; Jin, Qiong-Hua; Ren, Zhi-Gang; Zhou, Qing-Li
Journal of publication	CrystEngComm
Year of publication	2022
a	24.62 ± 0.0002 Å
b	10.2078 ± 0.00009 Å
c	31.7453 ± 0.0003 Å
α	90°
β	98.052 ± 0.0009°
γ	90°
Cell volume	7899.45 ± 0.12 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272169 (current)	2022-01-21	cif/ Adding structures of 7244259, 7244260, 7244261, 7244262, 7244263, 7244264 via cif-deposit CGI script.	7244264.cif