Crystallography Open Database

Information card for entry 1507786

Preview

Coordinates	1507786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 Cl4 Mn2 N4 O18
Calculated formula	C48 H54 Cl4 Mn2 N4 O18
SMILES	O1[Mn]24([n]5cccc6ccc7ccc[n]2c7c56)([O]=C(O[Mn]21([n]1cccc3ccc5ccc[n]2c5c13)([O]=C(O4)c1ccc(cc1)Cl)[OH]CC)c1ccc(cc1)Cl)[OH]CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OCC.OCC.OCC
Title of publication	Synthesis, crystal structure and magnetic properties of new dinuclear Mn(III) compounds with 4-ClC6H4COO and 4-BrC6H4COO bridges
Authors of publication	Corbella, M; Gomez, V; Garcia, B; Rodriguez, E; Albela, B; Maestro, M A
Journal of publication	Inorganica Chimica Acta
Year of publication	2011
Journal volume	376
Journal issue	1
Pages of publication	456 - 462
a	12.5248 ± 0.0006 Å
b	19.3128 ± 0.0009 Å
c	23.8828 ± 0.0012 Å
α	81.046 ± 0.002°
β	75.573 ± 0.002°
γ	78.114 ± 0.002°
Cell volume	5441.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1525
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2471
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507786.cif
135583	2015-05-05	cif/1-2: Fixing some formulae and Z values	1507786.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507786.cif
62065	2012-07-06	cif/ Adding structures of 1507786 via cif-deposit CGI script.	1507786.cif