Crystallography Open Database

Information card for entry 4515349

Preview

Coordinates	4515349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H21 N3 O16 Zr3
Calculated formula	C42 H21 N3 O16 Zr3
Title of publication	Zr(IV)-Based Metal-Organic Framework with T-Shaped Ligand: Unique Structure, High Stability, Selective Detection, and Rapid Adsorption of Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> in Water.
Authors of publication	He, Tao; Zhang, Yong-Zheng; Kong, Xiang-Jing; Yu, Jiamei; Lv, Xiu-Liang; Wu, Yufeng; Guo, Zhen-Ji; Li, Jian-Rong
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	19
Pages of publication	16650 - 16659
a	23.3072 ± 0.0003 Å
b	23.3072 ± 0.0003 Å
c	21.8206 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	10265.4 ± 0.5 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2088
Goodness-of-fit parameter for all reflections included in the refinement	0.829
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225507 (current)	2019-11-10	cif/ Adding structures of 4515349 via cif-deposit CGI script.	4515349.cif