Crystallography Open Database

Information card for entry 4121118

Preview

Coordinates	4121118.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCN224Ni
Formula	C144 H72 N12 Ni3 O64 Zr12
Calculated formula	C144 H72 N12 Ni3 O64 Zr12
Title of publication	Construction of Ultrastable Porphyrin Zr Metal-Organic Frameworks through Linker Elimination
Authors of publication	Dawei Feng; Wan-Chun Chung; Zhangwen Wei; Zhi-Yuan Gu; Hai-Long Jiang; Ying-Pin Chen; Donald J. Darensbourg; Hong-Cai Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17105 - 17110
a	38.512 ± 0.002 Å
b	38.512 ± 0.002 Å
c	38.512 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	57120 ± 5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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