Crystallography Open Database

Information card for entry 4336769

Preview

Coordinates	4336769.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CrCyclam(C2MeEDT-TTF)2][BF4]2(PhF)2(CH3CN)
Formula	C46 H51 B2 Cr F10 N5 S12
Calculated formula	C46 H51 B2 Cr F10 N5 S12
Title of publication	A Series of Weak Ferromagnets Based on a Chromium-Acetylide-TTF Type Complex: Correlation of the Structures and Magnetic Properties and Origin of the Weak Ferromagnetism
Authors of publication	Junichi Nishijo; Masaya Enomoto
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13263 - 13268
a	33.111 ± 0.003 Å
b	11.4104 ± 0.001 Å
c	15.919 ± 0.0016 Å
α	90°
β	102.243 ± 0.003°
γ	90°
Cell volume	5877.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2305
Weighted residual factors for all reflections included in the refinement	0.2486
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336769.cif
102786	2014-02-22	cif/ Adding structures of 4336769 via cif-deposit CGI script.	4336769.cif