Crystallography Open Database

Information card for entry 1548369

Preview

Coordinates	1548369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Th3(bptc)3(O)(H2O)3.78][(Cl)(C5H14N3Cl)(H2O)8]
Formula	C15 H7 O7.59 Th
Calculated formula	C15 H7 O7.59333 Th
Title of publication	A mesoporous cationic thorium-organic framework that rapidly traps anionic persistent organic pollutants
Authors of publication	Yuxiang Li; Zaixing Yang; Yanlong Wang; Zhuanling Bai; Tao Zheng; Xing Dai; Shengtang Liu; Daxiang Gui; Wei Liu; Meng Chen; Lanhua Chen; Juan Diwu; Lingyan Zhu; Ruhong Zhou; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wang
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	1354
a	26.009 ± 0.004 Å
b	26.009 ± 0.004 Å
c	9.8065 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	5745 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0777
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203932 (current)	2017-12-04	cif/ Adding structures of 1548369 via cif-deposit CGI script.	1548369.cif