Crystallography Open Database

Information card for entry 7032790

Preview

Coordinates	7032790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N Ni S10
Calculated formula	C18 H20 N Ni S10
SMILES	C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.C[N+](C)(C)CCCc1ccccc1
Title of publication	Five types of odd-even effect and crystal structure changes brought about by ω-phenylalkyl group in [Ni(dmit)2] complex salts.
Authors of publication	Saeki, Masahiro; Dai, Kotaro; Ichimura, Shuhei; Tamaki, Yoshinori; Tomono, Kazuaki; Miyamura, Kazuo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	45
Pages of publication	17067 - 17074
a	8.2706 ± 0.0009 Å
b	12.0647 ± 0.0013 Å
c	25.316 ± 0.003 Å
α	98.184 ± 0.001°
β	95.131 ± 0.001°
γ	92.056 ± 0.001°
Cell volume	2487.3 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
180033 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/27.	7032790.cif
126423	2014-11-06	cif/ Updating files of 7032789, 7032790, 7032791, 7032792 Original log message: Adding full bibliography for 7032789--7032792.cif.	7032790.cif
125261	2014-10-11	cif/ Adding structures of 7032789, 7032790, 7032791, 7032792 via cif-deposit CGI script.	7032790.cif