Crystallography Open Database

Information card for entry 7711004

Preview

Coordinates	7711004.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetra-n-butylammonium[bis(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5- dithiolato)nickelate(II)]
Formula	C36 H58 N8 Ni S4
Calculated formula	C36 H58 N8 Ni S4
Title of publication	Synthesis and Coordination Behaviour of 1H-1,2,3-Triazole-4,5-Dithiolates
Authors of publication	Schallenberg, David; Pardemann, Nils; Villinger, Alexander; Seidel, Wolfram Willy
Journal of publication	Dalton Transactions
Year of publication	2022
a	12.1647 ± 0.0013 Å
b	9.8068 ± 0.0012 Å
c	17.4762 ± 0.0018 Å
α	90°
β	103.615 ± 0.004°
γ	90°
Cell volume	2026.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
277294 (current)	2022-08-18	cif/ Adding structures of 7710999, 7711000, 7711001, 7711002, 7711003, 7711004, 7711005, 7711006, 7711007 via cif-deposit CGI script.	7711004.cif