Crystallography Open Database

Information card for entry 7224890

Preview

Coordinates	7224890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 I2 Mn N3 O2
Calculated formula	C13 H21 I2 Mn N3 O2
SMILES	[Mn]1234(I)([O]5CC[O]1CC[NH]4Cc1[n]2c(C[NH]3CC5)ccc1)I
Title of publication	Structural and magnetic properties of heptacoordinated MnIIcomplexes containing a 15-membered pyridine-based macrocycle and halido/pseudohalido axial coligands
Authors of publication	Drahoš, Bohuslav; Herchel, Radovan; Trávníček, Zdeněk
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	41
Pages of publication	34674
a	14.6223 ± 0.001 Å
b	16.5304 ± 0.0012 Å
c	15.2077 ± 0.0011 Å
α	90°
β	98.781 ± 0.001°
γ	90°
Cell volume	3632.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0653
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
182010 (current)	2016-04-09	cif/ Adding structures of 7224890, 7224891, 7224892 via cif-deposit CGI script.	7224890.cif