Crystallography Open Database

Information card for entry 1548202

Preview

Coordinates	1548202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H52 Co N6 O8 S4
Calculated formula	C28 H52 Co N6 O8 S4
SMILES	[Co]12(N(S(=O)(=O)C)c3c(N1S(=O)(=O)C)cccc3)N(S(=O)(=O)C)c1c(N2S(=O)(=O)C)cccc1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier
Authors of publication	Yvonne Rechkemmer; Frauke D. Breitgoff; Margarethe van der Meer; Mihail Atanasov; Michael Hakl; Milan Orlita; Petr Neugebauer; Frank Neese; Biprajit Sarkar; Joris van Slageren
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	10467
a	12.153 ± 0.002 Å
b	15.986 ± 0.003 Å
c	18.29 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3553.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0201
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
203539 (current)	2017-11-24	cif/ Adding structures of 1548202 via cif-deposit CGI script.	1548202.cif