Crystallography Open Database

Information card for entry 4310951

Preview

Coordinates	4310951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 Ni P2 S2
Calculated formula	C40 H38 Ni P2 S2
SMILES	[Ni]1(Sc2ccc(C)cc2)(Sc2ccc(C)cc2)[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1
Title of publication	Proton Transfer to Nickel-Thiolate Complexes. 1. Protonation of [Ni(SC6H4R-4)2(Ph2PCH2CH2PPh2)] (R = Me, MeO, H, Cl, or NO2)
Authors of publication	Valerie Autissier; William Clegg; Ross W. Harrington; Richard A. Henderson
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3098 - 3105
a	11.4276 ± 0.0006 Å
b	17.6539 ± 0.0009 Å
c	17.2914 ± 0.0008 Å
α	90°
β	100.337 ± 0.001°
γ	90°
Cell volume	3431.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
179148 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/09.	4310951.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310951.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310951.cif
2443	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310951 via cif-deposit CGI script.	4310951.cif