Crystallography Open Database

Information card for entry 7127227

Preview

Coordinates	7127227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cl2 Co N6 O12
Calculated formula	C42 H38 Cl2 Co N6 O12
SMILES	c1(ccc(cc1)OC)[N]1=Cc2cccc3C=[N](c4ccc(cc4)OC)[Co]451([n]23)[N](c1ccc(cc1)OC)=Cc1cccc(C=[N]5c2ccc(cc2)OC)[n]41.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Electroswitching of the single-molecule magnet behaviour in an octahedral spin crossover cobalt(ii) complex with a redox-active pyridinediimine ligand.
Authors of publication	Rabelo, Renato; Toma, Luminita; Moliner, Nicolás; Julve, Miguel; Lloret, Francesc; Pasán, Jorge; Ruiz-Pérez, Catalina; Ruiz-García, Rafael; Cano, Joan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	81
Pages of publication	12242 - 12245
a	19.3426 ± 0.0001 Å
b	19.3426 ± 0.0001 Å
c	43.5392 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	16289.6 ± 0.2 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
260626 (current)	2021-01-07	cif/ Updating files of 7127226, 7127227 Original log message: Adding full bibliography for 7127226--7127227.cif.	7127227.cif
256413	2020-09-15	cif/ Adding structures of 7127226, 7127227 via cif-deposit CGI script.	7127227.cif