Crystallography Open Database

Information card for entry 4331843

Preview

Coordinates	4331843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Br4 Cl2 Mn2 N4 O14
Calculated formula	C34 H30 Br4 Cl2 Mn2 N4 O14
SMILES	[Mn]1234([OH]C)Oc5ccc(Br)cc5C=[N]2CC[N]3=Cc2cc(Br)ccc2[O]1[Mn]123([OH]C)Oc5ccc(Br)cc5C=[N]2CC[N]3=Cc2cc(Br)ccc2[O]14.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Syntheses, Crystal Structures, and Magnetic Characterization of Five New Dimeric Manganese(III) Tetradentate Schiff Base Complexes Exhibiting Single-Molecule-Magnet Behavior
Authors of publication	Lü, Zhengliang; Yuan, Mei; Pan, Feng; Gao, Song; Zhang, Deqing; Zhu, Daoben
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	9
Pages of publication	3538 - 3548
a	11.019 ± 0.002 Å
b	13.047 ± 0.003 Å
c	14.914 ± 0.003 Å
α	90°
β	102.78 ± 0.03°
γ	90°
Cell volume	2091 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331843.cif
97931	2014-01-29	cif/ Adding structures of 4331839, 4331840, 4331841, 4331842, 4331843 via cif-deposit CGI script.	4331843.cif