Crystallography Open Database

Information card for entry 1512961

Preview

Coordinates	1512961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.5 H35 Cl Mn2 N4 O12
Calculated formula	C34.5 H35 Cl Mn2 N4 O12
SMILES	[Mn]123([O]=CO[Mn]456Oc7ccccc7C=[N]4CC[N]5=Cc4ccccc4O6)Oc4ccccc4C=[N]1CC[N]2=Cc1ccccc1O3.Cl(=O)(=O)(=O)[O-].O.CO.CO
Title of publication	Synthesis, structure and alkene epoxidation activity of an alternating phenoxido and formato bridged manganese(III)-salen complex
Authors of publication	Paramita Kar; Ashutosh Ghosh
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	67 - 71
a	10.1925 ± 0.0014 Å
b	13.5594 ± 0.0018 Å
c	14.398 ± 0.002 Å
α	101.682 ± 0.004°
β	107.52 ± 0.004°
γ	99.189 ± 0.004°
Cell volume	1805.6 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1656
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2565
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512961.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512961.cif
91293	2013-12-11	cif/ Adding structures of 1512961 via cif-deposit CGI script.	1512961.cif