Crystallography Open Database

Information card for entry 7063642

Preview

Coordinates	7063642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H42 N8 Ni O10.5
Calculated formula	C30 H36 N8 Ni O9
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	16.2195 ± 0.0005 Å
b	19.5074 ± 0.0008 Å
c	11.0872 ± 0.0003 Å
α	90°
β	95.999 ± 0.003°
γ	90°
Cell volume	3488.8 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7063642.cif
297646	2025-02-09	cif/ Adding structures of 7063640, 7063641, 7063642, 7063643, 7063644, 7063645 via cif-deposit CGI script.	7063642.cif