Crystallography Open Database

Information card for entry 1507787

Preview

Coordinates	1507787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.67 H31 Br2 Cl2 Mn2 N4.33 O14
Calculated formula	C36.6667 H30.99 Br2 Cl2 Mn2 N4.33333 O14
SMILES	[Mn]123(O[Mn]4(OC(=[O]1)c1ccc(Br)cc1)([O]=C(O2)c1ccc(Br)cc1)([n]1ccccc1c1[n]4cccc1)[OH]CC)(OCl(=O)(=O)=O)[n]1ccccc1c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].N#CC
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	25.4824 ± 0.0006 Å
b	25.4824 ± 0.0006 Å
c	35.0425 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	19706.4 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1507787.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507787.cif
62066	2012-07-06	cif/ Adding structures of 1507787 via cif-deposit CGI script.	1507787.cif