Crystallography Open Database

Information card for entry 4331944

4331943 << 4331944 >> 4331945

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Coordinates	4331944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.5 H28 Cl Ni P2 S3
Calculated formula	C36.5 H28 Cl Ni 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	22.5507 ± 0.0003 Å
b	9.6175 ± 0.0002 Å
c	30.1274 ± 0.0004 Å
α	90°
β	91.0193 ± 0.0008°
γ	90°
Cell volume	6533.04 ± 0.18 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
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.	4331944.cif
97993	2014-01-29	cif/ Adding structures of 4331944 via cif-deposit CGI script.	4331944.cif