Crystallography Open Database

Information card for entry 1517192

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Coordinates	1517192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C158 H190 N48 Ni16 O60 S7
Calculated formula	C158 H134 N48 Ni16 O60 S7
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	31.2 ± 0.0003 Å
b	31.2 ± 0.0003 Å
c	25.3435 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	24670.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.1485
Residual factor for significantly intense reflections	0.1149
Weighted residual factors for significantly intense reflections	0.3125
Weighted residual factors for all reflections included in the refinement	0.3425
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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