Crystallography Open Database

Information card for entry 2238814

Preview

Coordinates	2238814.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Formula	C22 H22 Mn N2 O4
Calculated formula	C22 H22 Mn N2 O4
SMILES	CC1=CC(C)=[O][Mn]23(O1)([n]1cccc4c1c1c(ccc[n]31)cc4)OC(=CC(C)=[O]2)C
Title of publication	Redetermination of bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Authors of publication	Suckert, Stefan; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m620
a	15.8353 ± 0.0007 Å
b	10.226 ± 0.0004 Å
c	12.6532 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2048.96 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238814.cif
91233	2013-12-09	cif/ Adding structures of 2238814 via cif-deposit CGI script.	2238814.cif