Crystallography Open Database

Information card for entry 1532452

Preview

Coordinates	1532452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H34 I2 N4 Ni O4 S2
Calculated formula	C15 H34 I2 N4 Ni O4 S2
SMILES	[I-].[I-].[Ni]12345[S](CC[N]64CC[N]5(CCC6)CC[S]1CC(=[O]2)N)CC(=[O]3)N.OC.OC
Title of publication	The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes
Authors of publication	Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7079
a	10.141 ± 0.003 Å
b	11.619 ± 0.004 Å
c	11.643 ± 0.004 Å
α	86.263 ± 0.004°
β	69.71 ± 0.003°
γ	76.551 ± 0.004°
Cell volume	1251.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170963 (current)	2015-12-09	cif/ Updating files of 1532452, 1532453, 1532454, 1532455, 1532456 Original log message: Adding full bibliography for 1532452--1532456.cif.	1532452.cif
158173	2015-09-19	cif/ Adding structures of 1532452, 1532453, 1532454, 1532455, 1532456 via cif-deposit CGI script.	1532452.cif