Crystallography Open Database

Information card for entry 4333170

Preview

Coordinates	4333170.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Me4N](Ni(II)(BEAAM))
Formula	C23 H40 N4 Ni O2 S2
Calculated formula	C23 H40 N4 Ni O2 S2
SMILES	[Ni]123SC(C(=O)N2CC[N]3(CC(S1)(C)C)Cc1ccccc1)(C)C.[N+](C)(C)(C)C.CC#N.O
Title of publication	[Me4N](NiII(BEAAM)): A Synthetic Model for Nickel Superoxide Dismutase That Contains Ni in a Mixed Amine/Amide Coordination Environment
Authors of publication	Shearer, Jason; Zhao, Ningfeng
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	24
Pages of publication	9637 - 9639
a	38.9762 ± 0.0014 Å
b	7.4408 ± 0.0003 Å
c	18.9276 ± 0.0006 Å
α	90°
β	104.423 ± 0.002°
γ	90°
Cell volume	5316.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179434 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/31.	4333170.cif
98821	2014-01-30	cif/ Adding structures of 4333170 via cif-deposit CGI script.	4333170.cif