Crystallography Open Database

Information card for entry 4331945

4331944 << 4331945 >> 4331946

Preview

Coordinates	4331945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H60 N2 Ni P4 S3
Calculated formula	C74 H60 N2 Ni P4 S3
SMILES	[Ni]123(Sc4c([P]3(c3c(S1)cccc3)c1c(S2)cccc1)cccc4)[P](c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
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	11.8228 ± 0.0004 Å
b	30.7222 ± 0.001 Å
c	16.8506 ± 0.0005 Å
α	90°
β	96.216 ± 0.001°
γ	90°
Cell volume	6084.5 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4331945.cif
97994	2014-01-29	cif/ Adding structures of 4331945 via cif-deposit CGI script.	4331945.cif