Crystallography Open Database

Information card for entry 4072305

Preview

Coordinates	4072305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 Ni O5 P S
Calculated formula	C28 H27 Ni O5 P S
SMILES	c12ccc(C)cc1[P](c1ccccc1OC)(c1ccccc1OC)[Ni]13(C[C]41=[CH]3C=CC=C4)OS2(=O)=O
Title of publication	Base-Free Phosphine−Sulfonate Nickel Benzyl Complexes
Authors of publication	Zhou, Xiaoyuan; Bontemps, Sébastien; Jordan, Richard F.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	4821
a	9.566 ± 0.002 Å
b	9.877 ± 0.002 Å
c	15.129 ± 0.004 Å
α	104.407 ± 0.004°
β	95.245 ± 0.004°
γ	112.58 ± 0.004°
Cell volume	1250.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0687
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
178612 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/23.	4072305.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072305.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072305.cif
44342	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072305 via cif-deposit CGI script.	4072305.cif