Crystallography Open Database

Information card for entry 1558713

Preview

Coordinates	1558713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cu N2 O4
Calculated formula	C18 H16 Cu N2 O4
Title of publication	Pressure-and Temperature Induced Phase Transitions, Piezochromism, NLC Behaviour and Pressure Controlled Jahn-Teller Switching in a Cu-based Framework
Authors of publication	McMonagle, Charlie; Comar, Priyanka; Nichol, Gary Stephen; Allan, David Robert; Barreda-Argūeso, José A; Gonzalez, Jesus Antonio; Rodriguez, Fernando; Valiente, Rafael; Turner, Gemma; Brechin, Euan K.; Moggach, Stephen A.
Journal of publication	Chemical Science
Year of publication	2020
a	25.2568 ± 0.0011 Å
b	25.2568 ± 0.0011 Å
c	7.7047 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4256.4 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	1560000 kPa
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.138
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for all reflections	0.2634
Weighted residual factors for significantly intense reflections	0.2125
Weighted residual factors for all reflections included in the refinement	0.2634
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
254693 (current)	2020-07-31	cif/ Adding structures of 1558698, 1558699, 1558700, 1558701, 1558702, 1558703, 1558704, 1558705, 1558706, 1558707, 1558708, 1558709, 1558710, 1558711, 1558712, 1558713, 1558714, 1558715, 1558716, 1558717, 1558718 via cif-deposit CGI script.	1558713.cif