Crystallography Open Database

Information card for entry 7245661

Preview

Coordinates	7245661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl2 Fe N6 O2
Calculated formula	C18 H16 Cl2 Fe N6 O2
SMILES	[Fe]12(Cl)(Cl)[n]3ccccc3c3[n]1c(c1cccc[n]21)nc(c1ccccn1)n3.O.O
Title of publication	FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine: synthesis, structures, magnetic and biological properties
Authors of publication	Darii, Mariana; Mikosch, Annabel; van Leusen, Jan; Kravtsov, Victor Ch.; Dvornina, Elena G.; Clapco, Steliana T.; Ciloci, Alexandra; Kögerler, Paul; Baca, Svetlana G.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	45
Pages of publication	29034 - 29047
a	8.7197 ± 0.0017 Å
b	9.1076 ± 0.0018 Å
c	13.374 ± 0.003 Å
α	106.09 ± 0.03°
β	99.73 ± 0.03°
γ	100.6 ± 0.03°
Cell volume	975.5 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.087
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2299
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278542 (current)	2022-10-12	cif/ Adding structures of 7245658, 7245659, 7245660, 7245661, 7245662, 7245663, 7245664, 7245665, 7245666 via cif-deposit CGI script.	7245661.cif