Crystallography Open Database

Information card for entry 7028542

Preview

Coordinates	7028542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 Mn2 N12 O14
Calculated formula	C48 H48 Mn2 N12 O14
SMILES	c12c3cccc1C=[N]1[Mn]45([n]6ccccc6)([n]6ccccc6)([O]2[Mn]26([OH]3)([n]3ccccc3)([n]3ccccc3)[O]4c3c(cccc3C=[N]6NC(=[O]2)c2ccccc2N)[OH]5)[O]=C(c2ccccc2N)N1.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
Title of publication	Dinuclear Mn(ii,ii) complexes: magnetic properties and microwave assisted oxidation of alcohols.
Authors of publication	Sutradhar, Manas; Martins, Luísa M D R S; Guedes da Silva, M Fátima C; Alegria, Elisabete C. B. A.; Liu, Cai-Ming; Pombeiro, Armando J. L.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	3966 - 3977
a	10.5455 ± 0.0008 Å
b	10.5706 ± 0.0009 Å
c	11.9344 ± 0.001 Å
α	95.75 ± 0.005°
β	106.408 ± 0.005°
γ	103.69 ± 0.006°
Cell volume	1219.84 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1772
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2083
Weighted residual factors for all reflections included in the refinement	0.252
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179991 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/85.	7028542.cif
105357	2014-03-12	cif/ Adding structures of 7028539, 7028540, 7028541, 7028542, 7028543 via cif-deposit CGI script.	7028542.cif