Crystallography Open Database

Information card for entry 4112744

Preview

Coordinates	4112744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 N Ni P3 S3 Se
Calculated formula	C60 H48 N Ni P3 S3 Se
SMILES	[Ni]12(Sc3c([P]2(c2c(S1)cccc2)c1c(S)cccc1)cccc3)[Se]c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mononuclear Nickel(III) and Nickel(II) Thiolate Complexes with Intramolecular S-H Proton Interacting with Both Sulfur and Nickel: Relevance to the [NiFe]/[NiFeSe] Hydrogenases
Authors of publication	Chien-Ming Lee; Chien-Hong Chen; Shyue-Chu Ke; Gene-Hsiang Lee; Wen-Feng Liaw
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8406 - 8412
a	10.6259 ± 0.0001 Å
b	15.5533 ± 0.0001 Å
c	17.0817 ± 0.0001 Å
α	87.7054 ± 0.0003°
β	73.0004 ± 0.0003°
γ	74.681 ± 0.0003°
Cell volume	2601.67 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0754
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178898 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112744.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112744.cif
65157	2012-09-05	cif/ Adding structures of 4112744 via cif-deposit CGI script.	4112744.cif