Crystallography Open Database

Information card for entry 4331950

4331949 << 4331950 >> 4331951

Preview

Coordinates	4331950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H50 N Ni P3 S4
Calculated formula	C61 H50 N Ni P3 S4
SMILES	[Ni]12(Sc3c([P]2(c2ccccc2S1)c1ccccc1SC)cccc3)Sc1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mononuclear [NiII(L)(P-(o-C6H4S)2(o-C6H4SH))]0/1-(L = Thiolate, Selenolate, PPh3, and Cl) Complexes with Intramolecular [Ni···S···H···S]/[Ni···H···S] Interactions Modulated by the Coordinated Ligand L: Relevance to the [NiFe] Hydrogenases
Authors of publication	Chen, Chien-Hong; Lee, Gene-Hsiang; Liaw, Wen-Feng
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2307 - 2316
a	10.5886 ± 0.0006 Å
b	15.64 ± 0.0009 Å
c	17.3377 ± 0.0009 Å
α	88.472 ± 0.001°
β	72.762 ± 0.001°
γ	73.307 ± 0.001°
Cell volume	2621.3 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179422 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/19.	4331950.cif
97999	2014-01-29	cif/ Adding structures of 4331950 via cif-deposit CGI script.	4331950.cif