Crystallography Open Database

Information card for entry 1517018

Preview

Coordinates	1517018.cif

Structure parameters

Formula	C69 H75 Cl2 Mn4 N O23 S10
Calculated formula	C69 H75 Cl2 Mn4 N O23 S10
SMILES	[Mn]12345[O]=C(c6cccs6)O[Mn]678([O]1[Mn]([O]=C(O4)c1cccs1)(OC(=[O]6)c1cccs1)([O]=C(O3)c1cccs1)([OH]CC)OC(=O)c1cccs1)[O]2[Mn]1([O]=C(O7)c2cccs2)(OC(=[O]5)c2cccs2)([O]=C(O1)c1cccs1)OC(=[O]8)c1cccs1.OC(=O)c1cccs1.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
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	14.723 ± 0.003 Å
b	20.353 ± 0.004 Å
c	28.02 ± 0.006 Å
α	90°
β	92.77 ± 0.03°
γ	90°
Cell volume	8387 ± 3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.115
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.228
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1517018.cif
119886	2014-07-09	cif/ Adding structures of 1517018 via cif-deposit CGI script.	1517018.cif