Crystallography Open Database

Information card for entry 4072306

Preview

Coordinates	4072306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H78 Ni2 O6 P2 S2
Calculated formula	C59 H78 Ni2 O6 P2 S2
SMILES	C1[C]23=CC=CC=[CH]2[Ni]213OS(=O)(=O)c1ccc(cc1[P]2(C1CCCCC1)C1CCCCC1)C.Cc1ccccc1
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	10.524 ± 0.003 Å
b	14.941 ± 0.004 Å
c	17.791 ± 0.005 Å
α	87.493 ± 0.005°
β	85.024 ± 0.005°
γ	81.311 ± 0.005°
Cell volume	2753.6 ± 1.3 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	0.0877
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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.	4072306.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072306.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072306.cif
44343	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072306 via cif-deposit CGI script.	4072306.cif