Crystallography Open Database

Information card for entry 7245660

Preview

Coordinates	7245660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 Cl Mn N6 O4
Calculated formula	C24 H27 Cl Mn N6 O4
SMILES	[Mn]123(Cl)([OH]C)([O]=C(O1)C(C)C)[n]1ccccc1c1[n]2c(nc(n1)c1ncccc1)c1[n]3cccc1.OC
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	8.8127 ± 0.0006 Å
b	10.9546 ± 0.0005 Å
c	15.1293 ± 0.0006 Å
α	71.115 ± 0.004°
β	81.894 ± 0.004°
γ	68.777 ± 0.005°
Cell volume	1287.76 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0687
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	7245660.cif