Crystallography Open Database

Information card for entry 1558889

Preview

Coordinates	1558889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H124 Er2 La N17 O21
Calculated formula	C135 H99 Er2 La N12 O21
SMILES	[La]123456789([O]%10[Er]%11%12%13%14([O]4C(c4[n]9c(C9[O]3[Er]3%15%16(OC(=O)c%17[n]%15c(ccc%17)C(=CC(=[O]2)c2cc%15ccccc%15cc2)[O]13)([O]=C(C=9)c1cc2ccccc2cc1)([O]=C(c1cc2ccccc2cc1)C=C([O]5%16)c1[n]7c(ccc1)C(=CC(=[O]%13)c1ccc2ccccc2c1)[O]6%12)[OH2])ccc4)=CC(=[O]%11)c1ccc2ccccc2c1)(OC(=O)c1[n]%14c(ccc1)C%10=CC(=[O]8)c1ccc2ccccc2c1)[OH2])[n]1ccccc1.N(=O)(=O)[O-].n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	A heterometallic [LnLn’Ln] lanthanide complex as a qubit with embedded quantum error correction
Authors of publication	Macaluso, Emilio; Rubin, Marcos; Aguilà, David; Chiesa, Alessandro; Barrios, Leoní Alejandra; Martínez, Jesús Ignacio; Alonso, Pablo Javier; Roubeau, Olivier; Luis, Fernando; Aromi, Guillem; Carretta, Stefano
Journal of publication	Chemical Science
Year of publication	2020
a	16.218 ± 0.002 Å
b	19.459 ± 0.003 Å
c	23.331 ± 0.003 Å
α	108.404 ± 0.006°
β	108.158 ± 0.005°
γ	91.61 ± 0.006°
Cell volume	6572.8 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1661
Residual factor for significantly intense reflections	0.108
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.3049
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255504 (current)	2020-08-21	cif/ Adding structures of 1558888, 1558889 via cif-deposit CGI script.	1558889.cif