Crystallography Open Database

Information card for entry 7024267

Preview

Coordinates	7024267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 Mn N2 O4
Calculated formula	C22 H25 Mn N2 O4
SMILES	c12ccccc1C=[N]1CCC[N]3=Cc4c(cccc4)O[Mn]413([O]=C(CCCC)O4)O2
Title of publication	Is there really a diagnostically useful relationship between the carbon-oxygen stretching frequencies in metal carboxylate complexes and their coordination mode?
Authors of publication	Martínez, David; Motevalli, Majid; Watkinson, Michael
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	446 - 455
a	18.843 ± 0.008 Å
b	11.738 ± 0.006 Å
c	20.626 ± 0.008 Å
α	90°
β	114.16 ± 0.07°
γ	90°
Cell volume	4162 ± 4 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179947 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/42.	7024267.cif
92325	2014-01-12	cif/ Adding structures of 7024265, 7024266, 7024267, 7024268, 7024269 via cif-deposit CGI script.	7024267.cif