Crystallography Open Database

Information card for entry 4126001

Preview

Coordinates	4126001.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ZIF-516
Formula	C195 H77 Br13 N52 Zn13
Calculated formula	C195 H74 Br13 N52 Zn13
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	29.157 ± 0.003 Å
b	29.157 ± 0.003 Å
c	69.955 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	59471 ± 12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0972
Weighted residual factors for significantly intense reflections	0.2523
Weighted residual factors for all reflections included in the refinement	0.273
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4126001.cif
195817	2017-04-28	cif/ Adding structures of 4126001 via cif-deposit CGI script.	4126001.cif