Crystallography Open Database

Information card for entry 7226967

Preview

Coordinates	7226967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H50 Cl4 Mn6 N28 O10
Calculated formula	C46 H50 Cl4 Mn6 N28 O10
SMILES	c1cccc2C34c5cccc6[n]5[Mn]5([O]3[Mn]3([O]=CN(C)C)([O]=CN(C)C)([Cl]5)[N]([Mn]57([n]12)([N](=N#N)[Mn]12([O]8C9(c%10cccc[n]%10[Mn]([O]45)([N]3=N#N)(N=N#N)([O]79)[N]2=N#N)c2cccc3[n]2[Mn]8([n]2c(C3=O)cccc2)([Cl]1)Cl)([O]=CN(C)C)[O]=CN(C)C)N=N#N)=N#N)([n]1c(C6=O)cccc1)Cl
Title of publication	New structural motifs in Mn cluster chemistry from the ketone/gem-diol and bis(gem¬-diol) forms of 2,6-di-(2-pyridylcarbonyl)pyridine: {MnII4MnIII2} and {MnII4MnIII6} complexes
Authors of publication	Giannopoulos, Dimosthenis; Cunha-Silva, Luis; Ballesteros-Garrido, Rafael; Ballesteros, Rafael; Abarca, Belén; Escuer, Albert; Stamatatos, Theocharis
Journal of publication	RSC Adv.
Year of publication	2016
a	10.6867 ± 0.0009 Å
b	12.6297 ± 0.0012 Å
c	14.2706 ± 0.0013 Å
α	113.964 ± 0.004°
β	104.709 ± 0.004°
γ	97.42 ± 0.004°
Cell volume	1642.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
187702 (current)	2016-10-31	cif/ Adding structures of 7226967, 7226968 via cif-deposit CGI script.	7226967.cif