Crystallography Open Database

Information card for entry 4340624

Preview

Coordinates	4340624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 N2 Na Ni O1.5 S2
Calculated formula	C12 H24 N2 Na Ni O1.5 S2
SMILES	[Ni]123SC(C)(C)C(=O)N2CC[NH]3CC(S1)(C)C.[Na+].CCOCC
Title of publication	A Novel Square-Planar Ni(II) Complex with an Amino-Carboxamido-Dithiolato-Type Ligand as an Active-Site Model of NiSOD.
Authors of publication	Nakane, Daisuke; Wasada-Tsutsui, Yuko; Funahashi, Yasuhiro; Hatanaka, Tsubasa; Ozawa, Tomohiro; Masuda, Hideki
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	13
Pages of publication	6512 - 6523
a	20.823 ± 0.009 Å
b	11.363 ± 0.005 Å
c	15.76 ± 0.006 Å
α	90°
β	114.602 ± 0.006°
γ	90°
Cell volume	3390 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.76
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4340624.cif
121100	2014-08-04	cif/ Adding structures of 4340624 via cif-deposit CGI script.	4340624.cif