Crystallography Open Database

Information card for entry 7248396

Preview

Coordinates	7248396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Co N8 O S4
Calculated formula	C12 H16 Co N8 O S4
SMILES	[Co](N=C=S)(N=C=S)(N=C=S)N=C=S.N1(CC[NH2+]CC1)c1nccc[nH+]1.O
Title of publication	Metamagnetism and canted antiferromagnetic ordering in two monomeric CoII complexes with 1-(2-pyrimidyl)piperazine. Hirshfeld surface analysis and theoretical studies
Authors of publication	Hannachi, Anissa; El Bakri, Youness; Saravanan, Kandasamy; Gómez-García, Carlos J.; Abuelizz, Hatem A.; Al-Salahi, Rashad; Smirani, Wajda
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	16
Pages of publication	11557 - 11569
a	16.4142 ± 0.0003 Å
b	16.5691 ± 0.0004 Å
c	15.1392 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4117.39 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
291174 (current)	2024-04-11	cif/ Adding structures of 7248395, 7248396 via cif-deposit CGI script.	7248396.cif