Crystallography Open Database

Information card for entry 1564453

Preview

Coordinates	1564453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H76 Cl4 Mn3 N12 O6
Calculated formula	C72 H76 Cl4 Mn3 N12 O6
SMILES	[Mn]12345([Mn]678(O1)(O2)[N](Cc1[n]6c2ccccc2cc1)(Cc1[n]7c2ccccc2cc1)Cc1[n]8c2ccccc2cc1)[N](Cc1[n]3c2ccccc2cc1)(Cc1[n]4c2ccccc2cc1)Cc1[n]5c2ccccc2cc1.[Mn](Cl)(Cl)([Cl-])[Cl-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)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	14.6775 ± 0.0006 Å
b	26.3783 ± 0.0009 Å
c	18.137 ± 0.0008 Å
α	90°
β	90.448 ± 0.002°
γ	90°
Cell volume	7021.8 ± 0.5 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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	0.0728
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268299 (current)	2021-08-30	cif/ Adding structures of 1564453 via cif-deposit CGI script.	1564453.cif