Crystallography Open Database

Information card for entry 1544008

Preview

Coordinates	1544008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H54 Cl2 Mn2 O10
Calculated formula	C49 H54 Cl2 Mn2 O10
SMILES	[Mn]123([Cl][Mn](Cl)([O]=C(O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]2)C(c1ccccc1)(c1ccccc1)c1ccccc1)[OH]CCOC)([OH]CC[O]3C)[OH]CCOC
Title of publication	Constructing anhydrous halide bridged manganese(II) clusters: Synthesis, structures and magnetic properties
Authors of publication	Utko Jozef; Canaj Angelos B.; Milios Constantinos J.; Dobrzynska Danuta; Pawlus, Katarzyna; Mikołajczyk, Alicja; Lis, Tadeusz
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	458 - 464
a	9.615 ± 0.003 Å
b	25.662 ± 0.008 Å
c	18.788 ± 0.006 Å
α	90°
β	93.9 ± 0.03°
γ	90°
Cell volume	4625 ± 3 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	5
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	0.0587
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1544008.cif
186146	2016-09-06	cif/ Adding structures of 1544008 via cif-deposit CGI script.	1544008.cif