Crystallography Open Database

Information card for entry 1518928

Preview

Coordinates	1518928.cif

Structure parameters

Formula	C40 H30 F2 Ni2 O2 P2
Calculated formula	C40 H30 F2 Ni2 O2 P2
SMILES	[Ni]12345([P](c6c(O1)c(F)c1[P]([Ni]789%10(Oc1c6F)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Bimetallic nickel complexes supported by 2,5-bis(phosphine)-1,4-hydroquinonate ligands. Structural, electrochemical and theoretical investigations
Authors of publication	Louis R. Pignotti; Rudy L. Luck; Nihal Deligonul; John D. Protasiewicz; Kevin E. Johnson; Lillian P. Nguyen; Eugenijus Urnezius
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	275 - 285
a	9.6347 ± 0.0007 Å
b	14.6147 ± 0.001 Å
c	15.851 ± 0.0008 Å
α	90°
β	121.712 ± 0.003°
γ	90°
Cell volume	1898.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518928.cif
134515	2015-03-29	cif/ Adding structures of 1518928 via cif-deposit CGI script.	1518928.cif