Crystallography Open Database

Information card for entry 4350830

Preview

Coordinates	4350830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 Br3 Co2 N7 S4
Calculated formula	C19 H12 Br3 Co2 N7 S4
Title of publication	Co(NCS)2 Chain Compound with Alternating 5- and 6-Fold Coordination: Influence of Metal Coordination on the Magnetic Properties
Authors of publication	Michael Böhme; Michał Rams; Christoph Krebs; Sebastian Mangelsen; Inke Jess; Winfried Plass; Christian Näther
Journal of publication	Inorganic Chemistry
Year of publication	2022
Journal volume	61
Journal issue	42
Pages of publication	16841 - 16855
a	7.1002 ± 0.0001 Å
b	8.8255 ± 0.0002 Å
c	22.2445 ± 0.0004 Å
α	87.093 ± 0.001°
β	86.944 ± 0.001°
γ	68.012 ± 0.002°
Cell volume	1289.96 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.0546
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297704 (current)	2025-02-12	cif/ Adding structures of 4350830, 4350831 via cif-deposit CGI script.	4350830.cif