Crystallography Open Database

Information card for entry 4331949

4331948 << 4331949 >> 4331950

Preview

Coordinates	4331949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.8 H40.2 Ni O1.5 P2 S3
Calculated formula	C41.8 H40.2 Ni O1.5 P2 S3
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	9.4068 ± 0.0001 Å
b	14.9187 ± 0.0002 Å
c	15.5337 ± 0.0002 Å
α	62.6687 ± 0.0008°
β	84.1265 ± 0.001°
γ	81.7107 ± 0.0009°
Cell volume	1914.75 ± 0.04 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	0.0772
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331949.cif
97998	2014-01-29	cif/ Adding structures of 4331949 via cif-deposit CGI script.	4331949.cif