Crystallography Open Database

Information card for entry 1517016

Preview

Coordinates	1517016.cif

Structure parameters

Formula	C47 H36 Mn3 N4 O13 S6
Calculated formula	C47 H36 Mn3 N4 O13 S6
SMILES	[Mn]1234([O]=C(c5cccs5)O[Mn]56([O]1[Mn]([n]1ccccc1)([O]=C(O6)c1cccs1)(OC(=[O]5)c1cccs1)([O]=C(O4)c1cccs1)OC(=[O]3)c1sccc1)([n]1ccccc1)[O]=C(O2)c1cccs1)[n]1ccccc1.CC#N
Title of publication	Oligonuclear homo- and mixed-valence manganese complexes based on thiophene- or aryl-carboxylate ligation: Synthesis, characterization and magnetic studies
Authors of publication	Reda F.M. Elshaarawy; Yanhua Lan; Christoph Janiak
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	401
Pages of publication	85 - 94
a	19.1258 ± 0.0009 Å
b	23.0759 ± 0.0012 Å
c	23.544 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	10391 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	1517016.cif
119884	2014-07-09	cif/ Adding structures of 1517016 via cif-deposit CGI script.	1517016.cif