Crystallography Open Database

Information card for entry 1558716

Preview

Coordinates	1558716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H58 Cu3 N6 O13
Calculated formula	C58 H58 Cu3 N6 O13
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	7.7799 ± 0.0003 Å
b	15.1586 ± 0.0009 Å
c	15.4901 ± 0.0009 Å
α	116.604 ± 0.006°
β	100.395 ± 0.004°
γ	98.422 ± 0.004°
Cell volume	1551.99 ± 0.18 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.1977
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1558716.cif