Crystallography Open Database

Information card for entry 4329071

Preview

Coordinates	4329071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H37 F3 N4 Ni O3 S3
Calculated formula	C18 H37 F3 N4 Ni O3 S3
SMILES	[Ni]1234SCC[N]51CCC[N]2(CC[N]3(CCC[N]4(CC5)C)CCSC)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Model Studies of Methyl CoM Reductase: Methane Formation via CH3-S Bond Cleavage of Ni(I) Tetraazacyclic Complexes Having Intramolecular Methyl Sulfide Pendants
Authors of publication	Jun-ichi Nishigaki; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5173 - 5187
a	9.907 ± 0.002 Å
b	13.538 ± 0.003 Å
c	18.939 ± 0.005 Å
α	90°
β	99.5 ± 0.003°
γ	90°
Cell volume	2505.3 ± 1 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4329071.cif
78111	2013-04-01	cif/ Adding structures of 4329071 via cif-deposit CGI script.	4329071.cif