Crystallography Open Database

Information card for entry 4350831

Preview

Coordinates	4350831.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	7.05905 ± 0.00008 Å
b	16.33462 ± 0.00016 Å
c	11.25627 ± 0.0001 Å
α	90°
β	93.4026 ± 0.0009°
γ	90°
Cell volume	1295.64 ± 0.02 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4350831.cif