Crystallography Open Database

Information card for entry 4345837

Preview

Coordinates	4345837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 Cu2 Mn N6 O4 S2
Calculated formula	C38 H36 Cu2 Mn N6 O4 S2
SMILES	[Cu]123[O]4[Mn]5([O]6[Cu]78[O]5c5ccccc5C=[N]8CCC[N]7=C(C)c5ccccc56)(N=C=S)(N=C=S)[O]1c1ccccc1C(C)=[N]2CCC[N]3=Cc1ccccc14
Title of publication	Subtle Structural Changes in (Cu(II)L)2Mn(II) Complexes To Induce Heterometallic Cooperative Catalytic Oxidase Activities on Phenolic Substrates (H2L = Salen Type Unsymmetrical Schiff Base).
Authors of publication	Mahapatra, Prithwish; Ghosh, Soumavo; Giri, Sanjib; Rane, Vinayak; Kadam, Ramakant; Drew, Michael G. B.; Ghosh, Ashutosh
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	9
Pages of publication	5105 - 5121
a	13.659 ± 0.004 Å
b	18.556 ± 0.004 Å
c	15.412 ± 0.002 Å
α	90°
β	96.028 ± 0.015°
γ	90°
Cell volume	3884.7 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1919
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.1872
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
195999 (current)	2017-05-04	cif/ Adding structures of 4345835, 4345836, 4345837 via cif-deposit CGI script.	4345837.cif