Crystallography Open Database

Information card for entry 7221147

Preview

Coordinates	7221147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52.5 Cu3 N4 O22.25
Calculated formula	C42 H38 Cu3 N4 O16.125
Title of publication	Synthesis and gas sorption properties of a homochiral metal‒organic framework with octahedral cages
Authors of publication	Xu, Zhong-Xuan; Wu, Xin; Liu, Juan; Kang, Yao; Zhang, Jian
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	32
Pages of publication	6107
a	20.7929 ± 0.0008 Å
b	12.4871 ± 0.0007 Å
c	19.5025 ± 0.0009 Å
α	90°
β	97.329 ± 0.004°
γ	90°
Cell volume	5022.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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