Crystallography Open Database

Information card for entry 4131033

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Coordinates	4131033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H39 Mg3 N6 O16
Calculated formula	C72 H39 Mg3 N6 O16
Title of publication	Deciphering the Spatial Arrangement of Metals and Correlation to Reactivity in Multivariate Metal-Organic Frameworks.
Authors of publication	Liu, Qi; Cong, Hengjiang; Deng, Hexiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	42
Pages of publication	13822 - 13825
a	31.848 ± 0.008 Å
b	31.848 ± 0.008 Å
c	16.883 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	14830 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.1214
Weighted residual factors for significantly intense reflections	0.3293
Weighted residual factors for all reflections included in the refinement	0.3516
Goodness-of-fit parameter for all reflections included in the refinement	1.327
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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