Crystallography Open Database

Information card for entry 1545263

Preview

Coordinates	1545263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Cl2 Co N4 O9
Calculated formula	C24 H26 Cl2 Co N4 O9
SMILES	[Co]12([OH2])([n]3c(c4[n]1c(ccc4)C)cccc3C)[n]1c(C)cccc1c1[n]2c(C)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Reversible solvatomagnetic switching in a single-ion magnet from an entatic state
Authors of publication	Vallejo, J.; Pardo, E.; Viciano-Chumillas, M.; Castro, I.; Amorós, P.; Déniz, M.; Ruiz-Pérez, C.; Yuste-Vivas, C.; Krzystek, J.; Julve, M.; Lloret, F.; Cano, J.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	5
Pages of publication	3694
a	18.258 ± 0.003 Å
b	11.064 ± 0.0009 Å
c	14.334 ± 0.0013 Å
α	90°
β	101.816 ± 0.005°
γ	90°
Cell volume	2834.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1511
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
196336 (current)	2017-05-06	cif/ Updating files of 1545263, 1545264 Original log message: Adding full bibliography for 1545263--1545264.cif.	1545263.cif
192044	2017-02-14	cif/ Adding structures of 1545263, 1545264 via cif-deposit CGI script.	1545263.cif