Crystallography Open Database

Information card for entry 4126002

Preview

Coordinates	4126002.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ZIF-413
Formula	C33.5 H26.49 N13.81 O3.63 Zn3
Calculated formula	C33.5 H26.4875 N13.8125 O3.625 Zn3
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	72.3673 ± 0.0014 Å
b	72.3673 ± 0.0014 Å
c	72.3673 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	378989 ± 13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.1032
Weighted residual factors for significantly intense reflections	0.3171
Weighted residual factors for all reflections included in the refinement	0.3434
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.2399 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.	4126002.cif
195818	2017-04-28	cif/ Adding structures of 4126002 via cif-deposit CGI script.	4126002.cif