Crystallography Open Database

Information card for entry 1564450

Preview

Coordinates	1564450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 Cl2 Mn2 N14 O10
Calculated formula	C48 H56 Cl2 Mn2 N14 O10
SMILES	C1C[N]2(Cc3[n](c4ccccc4nc3)[Mn]342([N]1(Cc1cnc2ccccc2[n]31)C)[OH][Mn]123([N](CC[N]1(Cc1[n]3c3ccccc3nc1)C)(Cc1cnc3ccccc3[n]21)C)[OH]4)C.N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
Title of publication	Conversion of (µ-OH)2Mn2(II,II) complex to (µ-O)2Mn2(III,III) core supported by a quinoxaline-based tetranitrogen ligand
Authors of publication	Mikata, Yuji; Murakami, Kana; Ochi, Ayaka; Nakagaki, Fumie; Naito, Kyoko; Matsumoto, Arimasa; Mitsuhashi, Ryoji; Mikuriya, Masahiro
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	509
Pages of publication	119688
a	18.612 ± 0.005 Å
b	14.332 ± 0.004 Å
c	19.499 ± 0.005 Å
α	90°
β	90.04 ± 0.003°
γ	90°
Cell volume	5201 ± 2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0699
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268296 (current)	2021-08-30	cif/ Adding structures of 1564450 via cif-deposit CGI script.	1564450.cif