Crystallography Open Database

Information card for entry 4334073

Preview

Coordinates	4334073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 B4 F16 N9 O6 Zn2
Calculated formula	C29 H33 B4 F16 N9 O6 Zn2
SMILES	C=CC(=O)OCc1cccc2C=[N]3N(C)c4cc5[n](c(C)[n]4[Zn]3([n]12)([OH2])[F][B](F)(F)F)[Zn]1([N](=Cc2cccc(COC(=O)C=C)[n]12)N5C)([F][B](F)(F)F)[F][B](F)(F)F.C(#N)C.[B](F)(F)(F)[F-].O
Title of publication	Influence of Terminal Acryloyl Arms on the Coordination Chemistry of a Ditopic Pyrimidine-Hydrazone Ligand: Comparison of Pb(II), Zn(II), Cu(II), and Ag(I) Complexes
Authors of publication	Daniel J. Hutchinson; Lyall R. Hanton; Stephen C. Moratti
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2716 - 2728
a	10.4633 ± 0.0011 Å
b	15.6954 ± 0.0016 Å
c	13.1984 ± 0.0012 Å
α	90 ± 0.005°
β	106.125 ± 0.004°
γ	90 ± 0.005°
Cell volume	2082.2 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179443 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/40.	4334073.cif
99883	2014-02-03	cif/ Adding structures of 4334073 via cif-deposit CGI script.	4334073.cif