Crystallography Open Database

Information card for entry 4306921

Preview

Coordinates	4306921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl2 N3 Ni O3 P
Calculated formula	C36 H30 Cl2 N3 Ni O3 P
SMILES	[Ni]123N(c4c([N]2=Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)C(=O)CN3C(=O)OCc1ccccc1.C(Cl)Cl
Title of publication	Coordination Studies of a New Unsymmetrical κ4-PNN'N''-Tetradentate Ligand: Stepwise Formation and Structural Characterization
Authors of publication	Sean E. Durran; Mark R. J. Elsegood; Shelly R. Hammond; Martin B. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2755 - 2766
a	11.8195 ± 0.0005 Å
b	12.3734 ± 0.0005 Å
c	12.4974 ± 0.0005 Å
α	89.552 ± 0.002°
β	65.19 ± 0.002°
γ	85.84 ± 0.002°
Cell volume	1654.13 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179107 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306921.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306921.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306921.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306921.cif