Crystallography Open Database

Information card for entry 1570588

Preview

Coordinates	1570588.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	;NdSc2N@Ih(7)-C80/NiOEP/Benzene;
Formula	C128 H56 N5 Nd Ni Sc2
Calculated formula	C128 H56 N5 Nd Ni Sc2
Title of publication	Covalency <i>versus</i> magnetic axiality in Nd molecular magnets: Nd-photoluminescence, strong ligand-field, and unprecedented nephelauxetic effect in fullerenes NdM<sub>2</sub>N@C<sub>80</sub> (M = Sc, Lu, Y).
Authors of publication	Yang, Wei; Rosenkranz, Marco; Velkos, Georgios; Ziegs, Frank; Dubrovin, Vasilii; Schiemenz, Sandra; Spree, Lukas; de Souza Barbosa, Matheus Felipe; Guillemard, Charles; Valvidares, Manuel; Büchner, Bernd; Liu, Fupin; Avdoshenko, Stanislav M.; Popov, Alexey A.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	6
Pages of publication	2141 - 2157
a	25.3 ± 0.005 Å
b	14.98 ± 0.003 Å
c	39.47 ± 0.008 Å
α	90°
β	95.44 ± 0.03°
γ	90°
Cell volume	14892 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.82656 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290124 (current)	2024-03-04	cif/ Updating files of 1570588 Original log message: Adding full bibliography for 1570588.cif.	1570588.cif
288485	2023-12-22	cif/ Adding structures of 1570588 via cif-deposit CGI script.	1570588.cif