Crystallography Open Database

Information card for entry 7063643

Preview

Coordinates	7063643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H48.498 N8 Ni O9.249
Calculated formula	C24 H48.498 N8 Ni O9.249
Title of publication	Di- and tri-valent metal complexes with tris-amide-functionalised 1,4,7-triazacyclononane chelators
Authors of publication	O’Callaghan, Charley; Greenacre, Victoria K.; Reid, Gillian
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	10
Pages of publication	4061 - 4071
a	17.7391 ± 0.0007 Å
b	11.523 ± 0.0004 Å
c	18.2239 ± 0.0007 Å
α	90°
β	119.134 ± 0.005°
γ	90°
Cell volume	3253.8 ± 0.3 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
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	0.0827
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.0326
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298987 (current)	2025-04-05	cif/ Updating files of 7063640, 7063641, 7063642, 7063643, 7063644, 7063645 Original log message: Adding full bibliography for 7063640--7063645.cif.	7063643.cif
297646	2025-02-09	cif/ Adding structures of 7063640, 7063641, 7063642, 7063643, 7063644, 7063645 via cif-deposit CGI script.	7063643.cif