Crystallography Open Database

Information card for entry 7714470

Preview

Coordinates	7714470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H29 Cl Co N6 O5
Calculated formula	C18 H29 Cl Co N6 O5
SMILES	[Co]1234([NH]5Cc6[n]1c(ccc6)C[NH]2CCC[N]13CC[N]4(CC1)CCC5)N=C=O.Cl(=O)(=O)(=O)[O-]
Title of publication	Trigonal prismatic coordination geometry imparted by a macrocyclic ligand: an approach to large axial magnetic anisotropy for Co(II)
Authors of publication	Zahradníková, Eva; Sutter, Jean-Pascal; Halaš, Petr; Drahoš, Bohuslav
Journal of publication	Dalton Transactions
Year of publication	2023
a	15.2438 ± 0.0002 Å
b	16.37741 ± 0.00019 Å
c	17.6591 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4408.66 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287631 (current)	2023-11-16	cif/ Adding structures of 7714468, 7714469, 7714470, 7714471, 7714472, 7714473, 7714474 via cif-deposit CGI script.	7714470.cif