Crystallography Open Database

Information card for entry 1570990

Preview

Coordinates	1570990.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	erbium(III)@yttrium(III)bis(tris-pyrazolylborato)(tropolonato)
Formula	C25 H25 B2 Er0.04 N12 O2 Y0.96
Calculated formula	C25 H25 B2 Er0.041 N12 O2 Y0.959
Title of publication	<i>Ab initio</i>-based determination of lanthanoid-radical exchange as visualised by inelastic neutron scattering.
Authors of publication	Dunstan, Maja A.; Giansiracusa, Marcus J.; Calvello, Simone; Sorace, Lorenzo; Krause-Heuer, Anwen M; Soncini, Alessandro; Mole, Richard A.; Boskovic, Colette
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	12
Pages of publication	4466 - 4477
a	9.3339 ± 0.0001 Å
b	9.3339 ± 0.0001 Å
c	31.9618 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2784.57 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290871 (current)	2024-04-05	cif/ Updating files of 1570987, 1570988, 1570989, 1570990 Original log message: Adding full bibliography for 1570987--1570990.cif.	1570990.cif
289804	2024-02-14	cif/ Adding structures of 1570987, 1570988, 1570989, 1570990 via cif-deposit CGI script.	1570990.cif