Crystallography Open Database

Information card for entry 7713350

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Coordinates	7713350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Co N6 O2 S2
Calculated formula	C36 H36 Co N6 O2 S2
SMILES	[Co]12(Oc3cc(N(CC)CC)ccc3C=[N]1c1sc3ccccc3n1)Oc1cc(N(CC)CC)ccc1C=[N]2c1sc2ccccc2n1
Title of publication	Kink distortion of the pseudo-<i>S</i><sub>4</sub> axis in pseudotetrahedral [N<sub>2</sub>O<sub>2</sub>] bis-chelate cobalt(II) single-ion magnets leads to increased magnetic anisotropy.
Authors of publication	Lima, Sudhir; Pohle, Maximilian H.; Böhme, Michael; Görls, Helmar; Lohmiller, Thomas; Schnegg, Alexander; Dinda, Rupam; Plass, Winfried
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	13.2378 ± 0.0006 Å
b	11.4015 ± 0.0005 Å
c	21.397 ± 0.0009 Å
α	90°
β	92.19 ± 0.002°
γ	90°
Cell volume	3227.1 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.1036
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
284760 (current)	2023-07-04	cif/ Adding structures of 7713350, 7713351 via cif-deposit CGI script.	7713350.cif