Crystallography Open Database

Information card for entry 4301350

Preview

Coordinates	4301350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H70 N2 Ni2 S4
Calculated formula	C41 H70 N2 Ni2 S4
SMILES	[Ni]123[S]4[Ni]([S]1CC[N]3(CCC[N]2(CC4)CC)CC)(Sc1c(cc(cc1C(C)C)C(C)C)C(C)C)Sc1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Structural Models for the Active Site of Acetyl-CoA Synthase: Synthesis of Dinuclear Nickel Complexes Having Thiolate, Isocyanide, and Thiourea on the NipSite
Authors of publication	Mikinao Ito; Mai Kotera; Yumei Song; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1250 - 1256
a	11.765 ± 0.004 Å
b	24.221 ± 0.008 Å
c	15.828 ± 0.006 Å
α	90°
β	106.781 ± 0.005°
γ	90°
Cell volume	4318 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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.	4301350.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301350.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301350.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301350.cif