Crystallography Open Database

Information card for entry 7063645

Preview

Coordinates	7063645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H124.5 Cu3 N24 O29.25
Calculated formula	C94 H118 Cu3 N24 O28
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	17.6146 ± 0.0003 Å
b	17.63 ± 0.0003 Å
c	20.0301 ± 0.0003 Å
α	85.355 ± 0.001°
β	80.554 ± 0.001°
γ	60.327 ± 0.002°
Cell volume	5331.28 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.0385
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.	7063645.cif
297646	2025-02-09	cif/ Adding structures of 7063640, 7063641, 7063642, 7063643, 7063644, 7063645 via cif-deposit CGI script.	7063645.cif