Crystallography Open Database

Information card for entry 7710498

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Coordinates	7710498.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis[tris(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')(methanol)dicopper(II)][bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')bis(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')dicopper(II)]bis[bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')(methanol)copper(II)]hexadecahydrate}
Formula	C116 H176 Cu8 N16 O84
Calculated formula	C116 H176 Cu8 N16 O84
SMILES	[Cu]12(OC(=O)c3c([nH]c(cc3)C)=[O]1)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.[Cu]123(OC(=[O][Cu]45(OC(=[O]3)c3c([nH]c(cc3)C)=[O]4)OC(=O)c3c([nH]c(cc3)C)=[O]5)c3c([nH]c(cc3)C)=[O]1)OC(=O)c1c([nH]c(cc1)C)=[O]2.[Cu]12([O]=c3[nH]c(ccc3C(=[O]1)O[Cu]13(OC(=O)c4c([nH]c(cc4)C)=[O]1)OC(=O)c1c([nH]c(cc1)C)=[O]3)C)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cu]12(OC(=O)c3c([nH]c(cc3)C)=[O]1)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.[Cu]12([O]=c3[nH]c(ccc3C(=[O]1)O[Cu]13(OC(=O)c4c([nH]c(cc4)C)=[O]1)OC(=O)c1c([nH]c(cc1)C)=[O]3)C)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Combined experimental and theoretical investigation on the magnetic properties derived from the coordination of 6-methyl-2-oxonicotinate to 3d-metal ions
Authors of publication	Razquin-Bobillo, Laura; Pajuelo-Corral, Oier; Artetxe, Beñat; Zabala-Lekuona, Andoni; Choquesillo-Lazarte, Duane; Rodríguez-Diéguez, Antonio; San Sebastian, Eider; Cepeda, Javier
Journal of publication	Dalton Transactions
Year of publication	2022
a	20.4921 ± 0.0014 Å
b	9.4963 ± 0.0008 Å
c	37.786 ± 0.002 Å
α	90°
β	92.627 ± 0.002°
γ	90°
Cell volume	7345.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1056
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
276060 (current)	2022-06-16	cif/ Adding structures of 7710497, 7710498, 7710499, 7710500 via cif-deposit CGI script.	7710498.cif