Crystallography Open Database

Information card for entry 4331948

4331947 << 4331948 >> 4331949

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Coordinates	4331948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H46 Ni O2 P2 S3
Calculated formula	C45 H46 Ni O2 P2 S3
SMILES	[Ni]123(Sc4c([P]3(c3ccccc3S1)c1ccccc1[S]2C)cccc4)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1.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	9.4937 ± 0.0006 Å
b	13.1437 ± 0.0008 Å
c	17.0184 ± 0.0011 Å
α	98.664 ± 0.001°
β	104.792 ± 0.002°
γ	90.601 ± 0.001°
Cell volume	2027.1 ± 0.2 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	0.087
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4331948.cif
97997	2014-01-29	cif/ Adding structures of 4331948 via cif-deposit CGI script.	4331948.cif