Crystallography Open Database

Information card for entry 4327431

Preview

Coordinates	4327431.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni(Hdepdt)2-DMF
Formula	C22 H36 N6 Ni O2 S4
Calculated formula	C22 H36 N6 Ni O2 S4
SMILES	c12c(nc(c(CC)[nH]1)CC)S[Ni]1(Sc3c([nH]c(c(CC)n3)CC)=[S]1)[S]=2.O=CN(C)C.CN(C)C=O
Title of publication	Synthesis, Structure, and Cooperative Proton-Electron Transfer Reaction of Bis(5,6-diethylpyrazinedithiolato)metal Complexes (M = Ni, Pd, Pt)
Authors of publication	Takashi Kubo; Misako Ohsahi; Katsuaki Miyazaki; Akio Ichimura; Kazuhiro Nakasuji
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7301 - 7307
a	8.1157 ± 0.0005 Å
b	9.1057 ± 0.0008 Å
c	10.7936 ± 0.0011 Å
α	72.092 ± 0.002°
β	68.35 ± 0.002°
γ	88.225 ± 0.004°
Cell volume	702.38 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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 all reflections	0.0817
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179377 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/74.	4327431.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327431.cif
61202	2012-06-25	cif/ Adding structures of 4327431 via cif-deposit CGI script.	4327431.cif