Crystallography Open Database

Information card for entry 4331946

4331945 << 4331946 >> 4331947

Preview

Coordinates	4331946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H47 Cl N Ni P3 S3 Se
Calculated formula	C60 H47 Cl N Ni P3 S3 Se
SMILES	[Ni]12(Sc3ccccc3[P]2(c2c(S1)cccc2)c1c(S)cccc1)[Se]c1ccc(Cl)cc1.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	10.6682 ± 0.0004 Å
b	15.8425 ± 0.0006 Å
c	17.11 ± 0.0006 Å
α	86.0808 ± 0.0008°
β	73.0189 ± 0.0008°
γ	75.8094 ± 0.0008°
Cell volume	2681.29 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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 all reflections	0.0386
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4331946.cif
97995	2014-01-29	cif/ Adding structures of 4331946 via cif-deposit CGI script.	4331946.cif