Crystallography Open Database

Information card for entry 7701513

Preview

Coordinates	7701513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H109 N8 Ni8 O30
Calculated formula	C77 H103 N8 Ni8 O30
Title of publication	{Ni<sub>4</sub>} Cubanes from enantiomerically pure 2-(1-hydroxyethyl)pyridine ligands: supramolecular chirality.
Authors of publication	Mayans, Julia; Athanasopoulou, Angeliki A.; Pham, Amy Trinh; Font-Bardia, Mercè; Mazarakioti, Eleni C.; Pilkington, Melanie; Stamatatos, Theocharis C.; Escuer, Albert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	28
Pages of publication	10427 - 10434
a	11.9664 ± 0.001 Å
b	13.8139 ± 0.0011 Å
c	14.2301 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2352.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
223293 (current)	2019-11-05	cif/ Adding structures of 7701512, 7701513, 7701514 via cif-deposit CGI script.	7701513.cif