Crystallography Open Database

Information card for entry 4515348

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Coordinates	4515348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H40.8 F18 Fe3 N2 O16.4
Calculated formula	C57 H25 F18 Fe3 N2 O16
Title of publication	Iron-Based Metal-Organic Framework with Hydrophobic Quadrilateral Channels for Highly Selective Separation of Hexane Isomers.
Authors of publication	Lv, Daofei; Wang, Hao; Chen, Yongwei; Xu, Feng; Shi, Renfeng; Liu, Zewei; Wang, Xinlong; Teat, Simon J.; Xia, Qibin; Li, Zhong; Li, Jing
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	6
Pages of publication	6031 - 6038
a	13.3568 ± 0.0006 Å
b	14.3874 ± 0.0006 Å
c	21.6632 ± 0.001 Å
α	96.218 ± 0.003°
β	100.058 ± 0.003°
γ	107.835 ± 0.003°
Cell volume	3843.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0935
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225506 (current)	2019-11-10	cif/ Adding structures of 4515348 via cif-deposit CGI script.	4515348.cif