Crystallography Open Database

Information card for entry 2311556

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Coordinates	2311556.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[tetraaquairon(II)]-<i>trans</i>-μ-1,2-bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>'] bis(<i>p</i>-toluenesulfonate) methanol disolvate]
Formula	C28 H40 Fe N2 O12 S2
Calculated formula	C28 H40 Fe N2 O12 S2
SMILES	[Fe]([OH2])([OH2])([n]1ccc(cc1)/C=C/c1cc[n]([Fe]([OH2])([OH2])([OH2])[OH2])cc1)([OH2])([OH2])[n]1ccc(cc1)/C=C/c1ccncc1.OC.S(=O)(=O)([O-])c1ccc(cc1)C.OC.S(=O)(=O)([O-])c1ccc(cc1)C.OC.S(=O)(=O)([O-])c1ccc(cc1)C.OC.S(=O)(=O)([O-])c1ccc(cc1)C
Title of publication	Crystal structure of <i>catena</i>-poly[[[tetra-aqua-iron(II)]-<i>trans</i>-μ-1,2-bis-(pyridin-4-yl)ethene-κ<sup>2</sup><i>N</i>:<i>N</i>'] bis-(<i>p</i>-toluene-sulfonate) methanol disolvate].
Authors of publication	Hiiuk, Volodymyr M.; Barakhty, Diana D.; Shova, Sergiu; Polunin, Ruslan A.; Gural'skiy, Il'ya A.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1977 - 1980
a	13.8416 ± 0.0009 Å
b	7.7686 ± 0.0004 Å
c	16.4076 ± 0.0013 Å
α	90°
β	111.845 ± 0.009°
γ	90°
Cell volume	1637.6 ± 0.2 Å³
Cell temperature	200.05 ± 0.1 K
Ambient diffraction temperature	200.05 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
245979 (current)	2019-12-25	cif/ Adding structures of 2311556 via cif-deposit CGI script.	2311556.cif