Crystallography Open Database

Information card for entry 7024268

Preview

Coordinates	7024268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Mn N2 O5
Calculated formula	C21 H23 Mn N2 O5
SMILES	c12ccccc1C=[N]1CC(C[N]3=Cc4c(cccc4)O[Mn]413([O]=C(CCC)O4)O2)O
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	9.543 ± 0.001 Å
b	12.336 ± 0.002 Å
c	17.84 ± 0.003 Å
α	90°
β	97.42 ± 0.02°
γ	90°
Cell volume	2082.6 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0954
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	7024268.cif
92325	2014-01-12	cif/ Adding structures of 7024265, 7024266, 7024267, 7024268, 7024269 via cif-deposit CGI script.	7024268.cif