Crystallography Open Database

Information card for entry 4514599

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Coordinates	4514599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H22 O24 Zn4
Calculated formula	C42 H22 O24 Zn4
Title of publication	Sensing and Discrimination of Explosives at Variable Concentrations with a Large-Pore MOF as Part of a Luminescent Array.
Authors of publication	Jurcic, Monika; Peveler, William J.; Savory, Christopher N.; Bučar, Dejan-Krešimir; Kenyon, Anthony J.; Scanlon, David O.; Parkin, Ivan P.
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	12
Pages of publication	11618 - 11626
a	25.0266 ± 0.0005 Å
b	28.3182 ± 0.0007 Å
c	30.3737 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	21526.1 ± 0.8 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	69
Hermann-Mauguin space group symbol	F m m m
Hall space group symbol	-F 2 2
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.0189
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
219783 (current)	2019-10-28	cif/ Adding structures of 4514599 via cif-deposit CGI script.	4514599.cif