Crystallography Open Database

Information card for entry 1514450

Preview

Coordinates	1514450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H127 N18 Ni3 O25
Calculated formula	C108 H127 N18 Ni3 O25
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	29.151 ± 0.003 Å
b	29.151 ± 0.003 Å
c	23.07 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	16978 ± 3 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	0.1399
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2761
Weighted residual factors for all reflections included in the refinement	0.3069
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1514450.cif
110141	2014-04-18	cif/ Adding structures of 1514443, 1514444, 1514445, 1514446, 1514447, 1514448, 1514449, 1514450, 1514451, 1514452 via cif-deposit CGI script.	1514450.cif