Crystallography Open Database

Information card for entry 7713325

Preview

Coordinates	7713325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 N5 Ni O13.5 S2 Y
Calculated formula	C30 H28 N5 Ni O13.5 S2 Y
Title of publication	Lanthanoid Coordination Prompts Unusually Distorted Pseudo-Octahedral NiII Coordination in Heterodinuclear Ni-Ln Complexes: Synthesis, Structure and Understanding of Magnetic Behaviour through Experiment and Computation
Authors of publication	Dutta, Biswarup; Guizouarn, Thierry; Pointillart, Fabrice; Kotrle, Kamil; Herchel, Radovan; Ray, Debashis
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.1686 ± 0.0015 Å
b	21.048 ± 0.003 Å
c	18.887 ± 0.002 Å
α	90°
β	92.029 ± 0.01°
γ	90°
Cell volume	3642.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0537
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287931 (current)	2023-12-01	cif/7/ Removed or renamed several bibliogrpahy-related data items in entries 7057880, 7227497, 7713325, 7713619.	7713325.cif
284730	2023-07-01	cif/ Adding structures of 7713325, 7713326, 7713327, 7713328, 7713329, 7713330, 7713331 via cif-deposit CGI script.	7713325.cif