Crystallography Open Database

Information card for entry 1564776

Preview

Coordinates	1564776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 N2 O8 Zn2
Calculated formula	C34 H38 N2 O8 Zn2
Title of publication	Guest-mediated phase transitions in a flexible pillared-layered metal‒organic framework under high-pressure
Authors of publication	Turner, Gemma F.; McKellar, Scott C.; Allan, David R.; Cheetham, Anthony K.; Henke, Sebastian; Moggach, Stephen A.
Journal of publication	Chemical Science
Year of publication	2021
a	13.575 ± 0.003 Å
b	16.993 ± 0.003 Å
c	9.668 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2230.2 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Ambient diffracton pressure	200000 kPa
Number of distinct elements	5
Space group number	65
Hermann-Mauguin space group symbol	C m m m
Hall space group symbol	-C 2 2
Residual factor for all reflections	0.1522
Residual factor for significantly intense reflections	0.1134
Weighted residual factors for all reflections	0.3634
Weighted residual factors for significantly intense reflections	0.3289
Weighted residual factors for all reflections included in the refinement	0.2867
Goodness-of-fit parameter for all reflections included in the refinement	1.0149
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
269405 (current)	2021-10-01	cif/ Adding structures of 1564771, 1564772, 1564773, 1564774, 1564775, 1564776, 1564777, 1564778, 1564779, 1564780, 1564781 via cif-deposit CGI script.	1564776.cif