Crystallography Open Database

Information card for entry 7718898

Preview

Coordinates	7718898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H104 Cl10 Ho6 N6 O34
Calculated formula	C58 H80 Cl8 Ho6 N6 O28
Title of publication	Trinuclear rare earth pyridyl-β-diketonate complexes: developing new methods towards finding lost toroidal spin states
Authors of publication	Mangundu, Patrick; Tanner, Kate; Bloomfield, Andrew Macaulay; Barnard, Peter; White, Keith Forrest; Ho, Curtis Craig; Yepuri, Nageshwar Rao; Mole, Richard; Fuller, Rebecca Olivia
Journal of publication	Dalton Transactions
Year of publication	2025
a	18.2181 ± 0.0002 Å
b	15.5048 ± 0.0001 Å
c	35.3931 ± 0.0004 Å
α	90°
β	94.521 ± 0.001°
γ	90°
Cell volume	9966.31 ± 0.17 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
300080 (current)	2025-06-14	cif/ Adding structures of 7718894, 7718895, 7718896, 7718897, 7718898, 7718899 via cif-deposit CGI script.	7718898.cif