Crystallography Open Database

Information card for entry 7126051

Preview

Coordinates	7126051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 Cl3 F6 In
Calculated formula	Ba3 Cl3 F6 In
Title of publication	In[Ba<sub>3</sub>Cl<sub>3</sub>F<sub>6</sub>]: a novel infrared-transparent molecular sieve constructed by halides.
Authors of publication	Jiang, Xiaoqing; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	22
Pages of publication	3297 - 3300
a	10.131 ± 0.0004 Å
b	10.131 ± 0.0004 Å
c	5.9315 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	527.23 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0419
Goodness-of-fit parameter for all reflections included in the refinement	1.249
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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