Crystallography Open Database

Information card for entry 1571552

Preview

Coordinates	1571552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26.666667 Cl2 Mn N6 O15.33333
Calculated formula	C30 H24 Cl2 Mn N6 O15.3333
SMILES	[Mn]123([O]=n4ccccc4c4n(=[O]1)cccc4)([O]=n1ccccc1c1n(=[O]2)cccc1)[O]=n1ccccc1c1n(=[O]3)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations
Authors of publication	Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Journal of publication	Crystals
Year of publication	2024
Journal volume	14
Journal issue	5
Pages of publication	422
a	21.302 ± 0.003 Å
b	19.101 ± 0.003 Å
c	25.487 ± 0.004 Å
α	90°
β	90.354 ± 0.005°
γ	90°
Cell volume	10370 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1157
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.2632
Weighted residual factors for all reflections included in the refinement	0.271
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1571552.cif
291703	2024-05-05	cif/ Adding structures of 1571551, 1571552 via cif-deposit CGI script.	1571552.cif