Crystallography Open Database

Information card for entry 7028543

Preview

Coordinates	7028543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H50 Mn2 N10 O16
Calculated formula	C50 H50 Mn2 N10 O16
SMILES	c12c3cccc1C=[N]1[Mn]45([n]6ccccc6)([n]6ccccc6)([O]2[Mn]26([n]7ccccc7)([n]7ccccc7)([O]4c4c(cccc4C=[N]6NC(c4ccccc4O)=[O]2)[OH]5)[OH]3)[O]=C(c2ccccc2O)N1.CO.N(=O)(=O)[O-].CO.N(=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	12.8509 ± 0.0006 Å
b	18.0597 ± 0.0009 Å
c	12.2873 ± 0.0006 Å
α	90°
β	108.603 ± 0.002°
γ	90°
Cell volume	2702.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0761
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7028543.cif
105357	2014-03-12	cif/ Adding structures of 7028539, 7028540, 7028541, 7028542, 7028543 via cif-deposit CGI script.	7028543.cif