Crystallography Open Database

Information card for entry 4331942

4331941 << 4331942 >> 4331943

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Coordinates	4331942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Ni O P2 S3
Calculated formula	C40 H36 Ni O P2 S3
SMILES	[Ni]12(Sc3c([P]2(c2c(S1)cccc2)c1c(S)cccc1)cccc3)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
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	21.4076 ± 0.0004 Å
b	8.9272 ± 0.0002 Å
c	20.0007 ± 0.0004 Å
α	90°
β	107.67 ± 0.001°
γ	90°
Cell volume	3641.99 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	4331942.cif
97991	2014-01-29	cif/ Adding structures of 4331942 via cif-deposit CGI script.	4331942.cif