Crystallography Open Database

Information card for entry 7712372

Preview

Coordinates	7712372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 B Cl Co N6 O9 S2
Calculated formula	C29 H30 B Cl Co N6 O9 S2
SMILES	[Co]12345[N](O[B](O[N]2=C(c2[n]3cccc2)C)(O[N]4=C(c2[n]5cccc2)C)c2ccc(cc2)CSS(=O)(=O)C)=C(c2[n]1cccc2)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, X-ray structure and magnetic properties of the apically functionalized monocapped cobalt(II) tris-pyridineoximates possessing SMM behaviour.
Authors of publication	Belov, Alexander S.; Belova, Svetlana A.; Efimov, Nikolay N.; Zlobina, Veronika V.; Novikov, Valentin V.; Nelyubina, Yulya V.; Zubavichus, Yan V.; Voloshin, Yan Z.; Pavlov, Alexander A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	10.939 ± 0.002 Å
b	13.525 ± 0.003 Å
c	14.224 ± 0.003 Å
α	104.71 ± 0.03°
β	112.39 ± 0.03°
γ	95.43 ± 0.03°
Cell volume	1838.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for significantly intense reflections	0.2322
Weighted residual factors for all reflections included in the refinement	0.2492
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.9699 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281102 (current)	2023-02-23	cif/ Adding structures of 7712371, 7712372, 7712373 via cif-deposit CGI script.	7712372.cif