Crystallography Open Database

Information card for entry 4301347

Preview

Coordinates	4301347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H48 Br4 N4 Ni4 S4
Calculated formula	C22 H48 Br4 N4 Ni4 S4
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	10.7952 ± 0.0016 Å
b	11.1407 ± 0.0018 Å
c	15.375 ± 0.002 Å
α	105.919 ± 0.0019°
β	93.8777 ± 0.0015°
γ	98.975 ± 0.002°
Cell volume	1744.5 ± 0.4 Å³
Cell temperature	173.1 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	0.036
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4301347.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301347.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301347.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301347.cif