Crystallography Open Database

Information card for entry 1551727

Preview

Coordinates	1551727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 N2 Ni O2 P2 S4
Calculated formula	C34 H46 N2 Ni O2 P2 S4
SMILES	[n]1([Ni]23([S]=P(c4ccc(cc4)OC)(CCC(C)C)S2)([n]2ccccc2)[S]=P(c2ccc(cc2)OC)(CCC(C)C)S3)ccccc1
Title of publication	Synthesis and Determination of Crystal and Molecular Structure of {Bispyridine-bis[4-methoxyphenyl(3-methylbutyl)dithiophosphinato]}nickel(II)
Authors of publication	SAGLAM, Ertugrul Gazi; ÇELIK, Ömer; IDE, Semra; YILMAZ, Hamza
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	23
a	12.4968 ± 0.0012 Å
b	9.7051 ± 0.001 Å
c	16.0975 ± 0.0017 Å
α	90 ± 0.009°
β	101.734 ± 0.008°
γ	90 ± 0.009°
Cell volume	1911.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0973
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
216339 (current)	2019-06-20	cif/ Adding structures of 1551727 via cif-deposit CGI script.	1551727.cif