Crystallography Open Database

Information card for entry 4135194

Preview

Coordinates	4135194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.68 H12.35 N3 O4.23 Zn
Calculated formula	C9.675 H12.35 N3 O4.225 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	27.7811 ± 0.0008 Å
b	27.7811 ± 0.0008 Å
c	10.127 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	6768.8 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
255547 (current)	2020-08-22	cif/ Adding structures of 4135194 via cif-deposit CGI script.	4135194.cif