Crystallography Open Database

Information card for entry 4518814

Preview

Coordinates	4518814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H118 Cu6 N6 O57 S6 Sr
Calculated formula	C33 H42 Cu6 N6 O21 S6 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	17.8207 ± 0.00005 Å
b	17.8207 ± 0.00005 Å
c	12.9538 ± 0.00006 Å
α	90°
β	90°
γ	120°
Cell volume	3562.68 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
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.	4518814.cif
266441	2021-06-15	cif/ Adding structures of 4518814 via cif-deposit CGI script.	4518814.cif