Crystallography Open Database

Information card for entry 1517188

Preview

Coordinates	1517188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C314 H589 N96 Ni32 O224 S11
Calculated formula	C314 N96 Ni32 O224 S11
Title of publication	SO42−anion directed hexagonal-prismatic cages via cooperative C‒H⋯O hydrogen bonds
Authors of publication	Pang, Jiandong; Jiang, Feilong; Yuan, Daqiang; Zheng, Jun; Wu, Mingyan; Liu, Guoliang; Su, Kongzhao; Hong, Maochun
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	11
Pages of publication	4163
a	20.5225 ± 0.0008 Å
b	39.0486 ± 0.0005 Å
c	39.0923 ± 0.0004 Å
α	119.844 ± 0.001°
β	91.894 ± 0.002°
γ	102.976 ± 0.002°
Cell volume	26087.7 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2198
Residual factor for significantly intense reflections	0.1773
Weighted residual factors for significantly intense reflections	0.4747
Weighted residual factors for all reflections included in the refinement	0.5025
Goodness-of-fit parameter for all reflections included in the refinement	1.883
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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