Crystallography Open Database

Information card for entry 1564772

Preview

Coordinates	1564772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.6 H72.8 N2 O15.8 Zn2
Calculated formula	C22 H26 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	10.9805 ± 0.0016 Å
b	10.9805 ± 0.0016 Å
c	9.722 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1172.2 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Ambient diffracton pressure	310000 kPa
Number of distinct elements	5
Space group number	123
Hermann-Mauguin space group symbol	P 4/m m m
Hall space group symbol	-P 4 2
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for all reflections	0.2024
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.0161
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.	1564772.cif