Crystallography Open Database

Information card for entry 7714471

Preview

Coordinates	7714471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H35 Cl2 Co N5 O3
Calculated formula	C17 H35 Cl2 Co N5 O3
SMILES	[Co]1234(Cl)[NH]5Cc6[n]1c(ccc6)C[NH]3CCC[N]12CC[N]4(CCC5)CC1.[Cl-].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	8.5104 ± 0.0001 Å
b	10.4629 ± 0.0001 Å
c	12.91 ± 0.0001 Å
α	79.8 ± 0.001°
β	81.442 ± 0.001°
γ	88.958 ± 0.001°
Cell volume	1118.75 ± 0.02 Å³
Cell temperature	276 ± 2 K
Ambient diffraction temperature	276 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
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.	7714471.cif