Crystallography Open Database

Information card for entry 4518813

Preview

Coordinates	4518813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H91 Cl Cu6 N10 O39 S7 Sr
Calculated formula	C42.999 Cl0.9999 Cu6 N9.9996 O24 S6.9999 Sr
Title of publication	Highly Efficient Removal of Neonicotinoid Insecticides by Thioether-Based (Multivariate) Metal-Organic Frameworks.
Authors of publication	Negro, Cristina; Martínez Pérez-Cejuela, Héctor; Simó-Alfonso, Ernesto F; Herrero-Martínez, José Manuel; Bruno, Rosaria; Armentano, Donatella; Ferrando-Soria, Jesús; Pardo, Emilio
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	24
Pages of publication	28424 - 28432
a	18.009 ± 0.0008 Å
b	18.009 ± 0.0008 Å
c	13.0756 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	3672.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2274
Goodness-of-fit parameter for all reflections included in the refinement	1.575
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266947 (current)	2021-07-04	cif/ Updating files of 4518812, 4518813, 4518814 Original log message: Adding full bibliography for 4518812--4518814.cif.	4518813.cif
266440	2021-06-15	cif/ Adding structures of 4518813 via cif-deposit CGI script.	4518813.cif