Crystallography Open Database

Information card for entry 4118585

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Coordinates	4118585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl2 Cs2 Hg I2
Calculated formula	Cl2 Cs2 Hg I2
Title of publication	A New Mixed Halide, Cs2HgI2Cl2: Molecular Engineering for a New Nonlinear Optical Material in the Infrared Region
Authors of publication	Gang Zhang; Yanjun Li; Kui Jiang; Huiyi Zeng; Tao Liu; Xingguo Chen; Jingui Qin; Zheshuai Lin; Peizhen Fu; Yicheng Wu; Chuangtian Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	14818 - 14822
a	8.0095 ± 0.0012 Å
b	7.7557 ± 0.0012 Å
c	9.8426 ± 0.0014 Å
α	90°
β	108.16 ± 0.002°
γ	90°
Cell volume	580.96 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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