Crystallography Open Database

Information card for entry 4348962

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Coordinates	4348962.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FeTCNQ(4,4'-bpy)_benzene
Chemical name	Iron(II) tetracyanoquinodimethane 4,4'-bipyridyl benzene
Formula	C42 H32 Fe N6
Calculated formula	C42 H32 Fe N6
Title of publication	Magnetic ordering in TCNQ-based metal‒organic frameworks with host‒guest interactions
Authors of publication	Zhang, Xuan; Saber, Mohamed R.; Prosvirin, Andrey P.; Reibenspies, Joseph H.; Sun, Lei; Ballesteros-Rivas, Maria; Zhao, Hanhua; Dunbar, Kim R.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	10
Pages of publication	904
a	12.358 ± 0.0006 Å
b	12.358 ± 0.0006 Å
c	22.9288 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3501.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	140
Hermann-Mauguin space group symbol	I 4/m c m
Hall space group symbol	-I 4 2c
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.41328 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233513 (current)	2019-11-23	cif/ Adding structures of 4348961, 4348962, 4348963, 4348964 via cif-deposit CGI script.	4348962.cif