Crystallography Open Database

Information card for entry 4510715

Preview

Coordinates	4510715.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Mn2(tpen)2(adc)](ClO4)2.2CH3CN
Formula	C60 H62 Cl2 Mn2 N14 O12
Calculated formula	C60 H62 Cl2 Mn2 N14 O12
SMILES	C(=O)(C#CC(=O)O[Mn]12345[N](Cc6[n]4cccc6)(Cc4[n]3cccc4)CC[N]1(Cc1cccc[n]21)Cc1[n]5cccc1)O[Mn]12345[N](Cc6[n]4cccc6)(Cc4[n]3cccc4)CC[N]1(Cc1cccc[n]21)Cc1[n]5cccc1.N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
Title of publication	Structural Diversity of Mn(II) Complexes with Acetylene Dicarboxylate and Hexadentate Ancillary Ligands under Ambient Conditions: Effect of Methylene Chain Length on Coordination Architectures
Authors of publication	Khullar, Sadhika; Mandal, Sanjay K.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	3116
a	25.435 ± 0.003 Å
b	12.504 ± 0.0013 Å
c	19.867 ± 0.002 Å
α	90°
β	106.5 ± 0.004°
γ	90°
Cell volume	6058.3 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
179654 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07.	4510715.cif
113127	2014-05-08	cif/ Adding structures of 4510713, 4510714, 4510715, 4510716, 4510717 via cif-deposit CGI script.	4510715.cif