Crystallography Open Database

Information card for entry 4135174

Preview

Coordinates	4135174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8.54 H11.62 N3 O3.77 S0.77 Zn
Calculated formula	C8.548 H11.644 N3 O3.774 S0.774 Zn
Title of publication	Amino Acid Residues Determine the Response of Flexible Metal-Organic Frameworks to Guests.
Authors of publication	Yan, Yong; Carrington, Elliot J.; Pétuya, Rémi; Whitehead, George F. S.; Verma, Ajay; Hylton, Rebecca K.; Tang, Chiu C.; Berry, Neil G.; Darling, George R.; Dyer, Matthew S.; Antypov, Dmytro; Katsoulidis, Alexandros P.; Rosseinsky, Matthew J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	28.3977 ± 0.0008 Å
b	28.3977 ± 0.0008 Å
c	10.1062 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	7058.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
255527 (current)	2020-08-22	cif/ Adding structures of 4135174 via cif-deposit CGI script.	4135174.cif