Crystallography Open Database

Information card for entry 2108138

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Structure parameters

Formula	C13 H6 N5 Ni S4
Calculated formula	C13 H6 N5 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[nH+]1ccccc1
Title of publication	Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand
Authors of publication	Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	634 - 642
a	16.0654 ± 0.0005 Å
b	6.3464 ± 0.0002 Å
c	17.0333 ± 0.0005 Å
α	90°
β	116.606 ± 0.001°
γ	90°
Cell volume	1552.77 ± 0.08 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 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	0.0286
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.41328 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199401 (current)	2017-07-29	cif/ hkl/ Adding structures of 2108133, 2108134, 2108135, 2108136, 2108137, 2108138 via cif-deposit CGI script.	2108138.cif 2108138.hkl