Crystallography Open Database

Information card for entry 4128231

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Coordinates	4128231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H20 Fe3 N7 O13
Calculated formula	C44.0001 H20.0013 Fe3 N6.9999 O13
Title of publication	A Single-Crystal Open-Capsule Metal-Organic Framework.
Authors of publication	Wei, Yong-Sheng; Zhang, Mei; Kitta, Mitsunori; Liu, Zheng; Horike, Satoshi; Xu, Qiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	19
Pages of publication	7906 - 7916
a	16.8853 ± 0.0004 Å
b	16.8853 ± 0.0004 Å
c	14.8612 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3669.46 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	5
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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