Crystallography Open Database

Information card for entry 4508319

Preview

Coordinates	4508319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H14 Cl2 N2 Ni5 S52
Calculated formula	C40 H14 Cl2 N2 Ni5 S52
Title of publication	Utilization of σ-Holes on Sulfur and Halogen Atoms for Supramolecular Cation···Anion Interactions in Bilayer Ni(dmit)2Anion Radical Salts
Authors of publication	Kusamoto, Tetsuro; Yamamoto, Hiroshi M.; Kato, Reizo
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4533
a	17.171 ± 0.003 Å
b	19.413 ± 0.003 Å
c	6.5771 ± 0.0011 Å
α	104.896 ± 0.006°
β	96.941 ± 0.007°
γ	75.535 ± 0.007°
Cell volume	2047.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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 significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508319.cif
89001	2013-10-09	cif/ Adding structures of 4508317, 4508318, 4508319 via cif-deposit CGI script.	4508319.cif