Crystallography Open Database

Information card for entry 4329069

Preview

Coordinates	4329069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H66 B F24 N4 Ni O2 S2
Calculated formula	C56 H66 B F24 N4 Ni O2 S2
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	13.181 ± 0.005 Å
b	13.247 ± 0.005 Å
c	20.337 ± 0.007 Å
α	97.06 ± 0.003°
β	107.688 ± 0.005°
γ	103.838 ± 0.004°
Cell volume	3211 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.2386
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179393 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/90.	4329069.cif
78109	2013-04-01	cif/ Adding structures of 4329069 via cif-deposit CGI script.	4329069.cif