Crystallography Open Database

Information card for entry 7232202

Preview

Coordinates	7232202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Ba Cl8 Fe2 O6 S8
Calculated formula	C42 H44 Ba Cl8 Fe2 O6 S8
Title of publication	Synthesis and structural characterization of transition metal dithiolene derivatives containing divalent metals as counter-cations
Authors of publication	Castillo, Oscar; Delgado, Esther; Hernández, Diego; Hernández, Elisa; Martín, Avelino; Zamora, Félix
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	9
Pages of publication	1423
a	10.672 ± 0.003 Å
b	10.887 ± 0.003 Å
c	25.613 ± 0.002 Å
α	94.871 ± 0.012°
β	97.871 ± 0.011°
γ	94.413 ± 0.015°
Cell volume	2925.3 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.134
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation probe	x-ray
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
223659 (current)	2019-11-07	cif/ Updating files of 7232202, 7232203, 7232204, 7232205, 7232206, 7232207, 7232208 Original log message: Adding full bibliography for 7232202--7232208.cif.	7232202.cif
213267	2019-01-24	cif/ Adding structures of 7232202, 7232203, 7232204, 7232205, 7232206, 7232207, 7232208 via cif-deposit CGI script.	7232202.cif