Crystallography Open Database

Information card for entry 4329072

Preview

Coordinates	4329072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H40 Cl2 N4 Ni O2 S2
Calculated formula	C16 H36 Cl2 N4 Ni O2 S2
SMILES	C1C[NH]2[Ni]34([N](CCC2)(CC[NH]4CCC[N]13CCSC)CCSC)([OH2])[OH2].[Cl-].[Cl-]
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	7.509 ± 0.0018 Å
b	8.642 ± 0.002 Å
c	9.741 ± 0.002 Å
α	99.04 ± 0.0015°
β	97.791 ± 0.004°
γ	109.709 ± 0.003°
Cell volume	575.5 ± 0.2 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123 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 significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4329072.cif
78112	2013-04-01	cif/ Adding structures of 4329072 via cif-deposit CGI script.	4329072.cif