Crystallography Open Database

Information card for entry 4514077

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Coordinates	4514077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H24 N2 O16 Zr3
Calculated formula	C44 H24 N2 O16 Zr3
Title of publication	Stable Zr(IV)-Based Metal-Organic Frameworks with Predesigned Functionalized Ligands for Highly Selective Detection of Fe(III) Ions in Water.
Authors of publication	Wang, Bin; Yang, Qi; Guo, Chao; Sun, Yuxiu; Xie, Lin-Hua; Li, Jian-Rong
Journal of publication	ACS applied materials & interfaces
Year of publication	2017
Journal volume	9
Journal issue	11
Pages of publication	10286 - 10295
a	20.6568 ± 0.0003 Å
b	20.6568 ± 0.0003 Å
c	66.6868 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	28455.5 ± 0.8 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d :2
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	0.87
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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