Crystallography Open Database

Information card for entry 1564781

Preview

Coordinates	1564781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.8 H49.4 N2 O11.9 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	10.9135 ± 0.00004 Å
b	10.9135 ± 0.00004 Å
c	9.626 ± 0.00004 Å
α	90°
β	90°
γ	90°
Cell volume	1146.5 ± 0.008 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Ambient diffracton pressure	101 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	0.0246
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for all reflections	0.0668
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.0364
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.	1564781.cif