Crystallography Open Database

Information card for entry 4126003

Preview

Coordinates	4126003.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ZIF-725
Formula	C22 H13.5 Br2.5 N9 O2 Zn2
Calculated formula	C22 H12.25 Br2.5 N9 O2 Zn2
Title of publication	Principles of Designing Extra-Large Pore Openings and Cages in Zeolitic Imidazolate Frameworks.
Authors of publication	Yang, Jingjing; Zhang, Yue-Biao; Liu, Qi; Trickett, Christopher A.; Gutiérrez-Puebla, Enrique; Monge, M Ángeles; Cong, Hengjiang; Aldossary, Abdulrahman; Deng, Hexiang; Yaghi, Omar M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	18
Pages of publication	6448 - 6455
a	42.586 ± 0.003 Å
b	42.586 ± 0.003 Å
c	19.8692 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	31206 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.1996
Residual factor for significantly intense reflections	0.1621
Weighted residual factors for significantly intense reflections	0.4143
Weighted residual factors for all reflections included in the refinement	0.4377
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	1.0332 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197442 (current)	2017-06-05	cif/ Updating files of 4125998, 4125999, 4126000, 4126001, 4126002, 4126003, 4126004 Original log message: Adding full bibliography for 4125998--4126004.cif.	4126003.cif
195819	2017-04-28	cif/ Adding structures of 4126003 via cif-deposit CGI script.	4126003.cif