Crystallography Open Database

Information card for entry 4112746

Preview

Coordinates	4112746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H55 N Ni O P3 S3 Se
Calculated formula	C64 H55 N Ni O P3 S3 Se
SMILES	[Ni]123([Se]c4ccccc4)Sc4ccccc4[P]3(c3c(S1)cccc3)c1c(S2)cccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Mononuclear Nickel(III) and Nickel(II) Thiolate Complexes with Intramolecular S-H Proton Interacting with Both Sulfur and Nickel: Relevance to the [NiFe]/[NiFeSe] Hydrogenases
Authors of publication	Chien-Ming Lee; Chien-Hong Chen; Shyue-Chu Ke; Gene-Hsiang Lee; Wen-Feng Liaw
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8406 - 8412
a	10.1387 ± 0.0005 Å
b	14.0357 ± 0.0008 Å
c	19.3833 ± 0.0011 Å
α	90°
β	90.108 ± 0.002°
γ	90°
Cell volume	2758.3 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178898 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112746.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112746.cif
65159	2012-09-05	cif/ Adding structures of 4112746 via cif-deposit CGI script.	4112746.cif