Crystallography Open Database

Information card for entry 1566123

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Coordinates	1566123.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1598 SM2prime [Co4(μ3-OH)2(μ2-Me2hybeb)2(CH3CN)6].2H2O.2(CH3CN)
Chemical name	[Co4(μ3-OH)2(μ2-Me2hybeb)2(CH3CN)6].2H2O.2(CH3CN)
Formula	C60 H62 Co4 N12 O12
Calculated formula	C56 H52 Co4 N10 O12
SMILES	c12ccccc1C(=O)N1c3cc(c(cc3N3C(=O)c4ccccc4[O]4[Co]513([N]#CC)[O]2[Co]12([N]#CC)([N]#CC)[OH]5[Co]34([N]#CC)([N]#CC)[O]4c5ccccc5C(=O)N5c6cc(c(cc6N6C(=O)c7ccccc7[O]1[Co]456([N]#CC)[OH]23)C)C)C)C.O.O
Title of publication	Electrochemical synthesis and crystal structure studies of defective dicubane tetranuclear hydroxo and carboxamide ligand bridged cobalt(II)–cobalt(III) complexes with carboxamides produced from unprotected hydroxyaromatic carboxylic acids
Authors of publication	Meghdadi, Soraia; Mirkhani, Valiollah; Mereiter, Kurt
Journal of publication	Comptes Rendus Chimie
Year of publication	2015
Journal volume	18
Journal issue	6
Pages of publication	654 - 661
a	12.0549 ± 0.0006 Å
b	12.4484 ± 0.0006 Å
c	12.7005 ± 0.0006 Å
α	65.574 ± 0.003°
β	63.112 ± 0.003°
γ	85.976 ± 0.003°
Cell volume	1531.6 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
272222 (current)	2022-01-25	cif/ Adding structures of 1566121, 1566122, 1566123 via cif-deposit CGI script.	1566123.cif