Crystallography Open Database

Information card for entry 1517191

Preview

Coordinates	1517191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C161 H363 N48 Ni16 O146 S8
Calculated formula	C161 H141 N48 Ni16 O146 S8
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	20.5591 ± 0.0001 Å
b	35.0164 ± 0.0002 Å
c	39.44 ± 0.0002 Å
α	90°
β	91.301 ± 0.001°
γ	90°
Cell volume	28385.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517191.cif
124662	2014-10-06	cif/ Updating files of 1517188, 1517189, 1517190, 1517191, 1517192 Original log message: Adding full bibliography for 1517188--1517192.cif.	1517191.cif
120584	2014-07-19	cif/ Adding structures of 1517188, 1517189, 1517190, 1517191, 1517192 via cif-deposit CGI script.	1517191.cif