Crystallography Open Database

Information card for entry 7028541

Preview

Coordinates	7028541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H44 Mn2 N10 O13
Calculated formula	C48 H44 Mn2 N10 O13
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(c3ccccc3)=[O]2)[OH]5)[O]=C(c2ccccc2)N1.N(=O)(=O)[O-].O.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	12.8357 ± 0.0004 Å
b	17.3807 ± 0.0005 Å
c	23.5331 ± 0.0006 Å
α	90°
β	100.233 ± 0.001°
γ	90°
Cell volume	5166.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	7028541.cif
105357	2014-03-12	cif/ Adding structures of 7028539, 7028540, 7028541, 7028542, 7028543 via cif-deposit CGI script.	7028541.cif