Crystallography Open Database

Information card for entry 4135199

Preview

Coordinates	4135199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.84 H6.68 Cl1.68 N3 O3 Zn
Calculated formula	C6.842 H6.684 Cl1.684 N3 O3 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	27.1513 ± 0.0006 Å
b	27.1513 ± 0.0006 Å
c	10.1334 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	6469.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0741
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255552 (current)	2020-08-22	cif/ Adding structures of 4135199 via cif-deposit CGI script.	4135199.cif