Crystallography Open Database

Information card for entry 1514451

Preview

Coordinates	1514451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109.5 H80.5 N13.5 Ni3 O13
Calculated formula	C109.5 H80.5 N13.5 Ni3 O13
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	28.548 ± 0.004 Å
b	28.548 ± 0.004 Å
c	26.592 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	18769 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1926
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.2434
Weighted residual factors for all reflections included in the refinement	0.2767
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514451.cif
110141	2014-04-18	cif/ Adding structures of 1514443, 1514444, 1514445, 1514446, 1514447, 1514448, 1514449, 1514450, 1514451, 1514452 via cif-deposit CGI script.	1514451.cif