Crystallography Open Database

Information card for entry 1564778

Preview

Coordinates	1564778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.8 H97.4 N2 O19.9 Zn2
Calculated formula	C22 H24 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	14.4123 ± 0.0012 Å
b	16.3757 ± 0.0013 Å
c	9.703 ± 0.0004 Å
α	90°
β	92.158 ± 0.004°
γ	90°
Cell volume	2288.4 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	1190000 kPa
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1699
Residual factor for significantly intense reflections	0.1332
Weighted residual factors for all reflections	0.31
Weighted residual factors for significantly intense reflections	0.2881
Weighted residual factors for all reflections included in the refinement	0.2762
Goodness-of-fit parameter for all reflections included in the refinement	1.5129
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.	1564778.cif