Crystallography Open Database

Information card for entry 1564449

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Coordinates	1564449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl2 Mn N6
Calculated formula	C22 H24 Cl2 Mn N6
SMILES	C1[N]2(Cc3cnc4ccccc4[n]3[Mn]32(Cl)([N](C1)(Cc1cnc2ccccc2[n]31)C)Cl)C
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	15.159 ± 0.004 Å
b	8.142 ± 0.002 Å
c	18.374 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2267.8 ± 1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
268295 (current)	2021-08-30	cif/ Adding structures of 1564449 via cif-deposit CGI script.	1564449.cif