Crystallography Open Database

Information card for entry 1547688

Preview

Coordinates	1547688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 F6 O13 P4 Zr2.69
Calculated formula	C25 H16 F6 O13 P4 Zr2.685
Title of publication	Overcoming the crystallization and designability issues in the ultrastable zirconium phosphonate framework system
Authors of publication	Tao Zheng; Zaixing Yang; Daxiang Gui; Zhiyong Liu; Xiangxiang Wang; Xing Dai; Shengtang Liu; Linjuan Zhang; Yang Gao; Lanhua Chen; Daopeng Sheng; Yanlong Wang; Juan Diwu; Jianqiang Wang; Ruhong Zhou; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wanga
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	15369
a	23.9163 ± 0.0017 Å
b	13.5859 ± 0.001 Å
c	26.106 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8482.5 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1266
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2697
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
202051 (current)	2017-10-17	cif/ Adding structures of 1547688 via cif-deposit CGI script.	1547688.cif