Crystallography Open Database

Information card for entry 4515898

Preview

Coordinates	4515898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C0 H0 Cl3 Cu K
Calculated formula	Cl3 Cu K
Title of publication	Synthesis, Crystal Structure, UV-Vis Adsorption Properties, Photoelectric Behavior, and DFT Computational Study of All-Inorganic and Lead-Free Copper Halide Salt K<sub>2</sub>Cu<sub>2</sub>Cl<sub>6</sub>.
Authors of publication	Zhou, Huawei; Liu, Xuejing; He, Guohang; Fan, Lin; Shi, Shaozhen; Wei, Jiazhen; Xu, Wenli; Yuan, Cang; Chai, Ning; Chen, Baoli; Zhang, Yingtian; Zhang, Xianxi; Zhao, Jinsheng; Wei, Xinting; Yin, Jie; Tian, Dongxu
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	14021 - 14026
a	4.034 ± 0.0003 Å
b	13.7987 ± 0.0013 Å
c	8.7445 ± 0.0007 Å
α	90°
β	97.123 ± 0.001°
γ	90°
Cell volume	483 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0467
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	0.842
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
225977 (current)	2019-11-10	cif/ Adding structures of 4515898 via cif-deposit CGI script.	4515898.cif