Crystallography Open Database

Information card for entry 1514447

Preview

Coordinates	1514447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H115 N6 Ni3 O31
Calculated formula	C89.98 H114.98 N6 Ni3 O30.98
Title of publication	Turning on the flexibility of isoreticular porous coordination frameworks for drastically tunable framework breathing and thermal expansion
Authors of publication	Wei, Yong-Sheng; Chen, Kai-Jie; Liao, Pei-Qin; Zhu, Bao-Yong; Lin, Rui-Biao; Zhou, Hao-Long; Wang, Bao-Ying; Xue, Wei; Zhang, Jie-Peng; Chen, Xiao-Ming
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1539
a	29.368 ± 0.002 Å
b	29.368 ± 0.002 Å
c	20.868 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	15586.9 ± 1.9 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	119 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.205
Weighted residual factors for all reflections included in the refinement	0.2183
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1514447.cif
110141	2014-04-18	cif/ Adding structures of 1514443, 1514444, 1514445, 1514446, 1514447, 1514448, 1514449, 1514450, 1514451, 1514452 via cif-deposit CGI script.	1514447.cif