Crystallography Open Database

Information card for entry 4113713

Preview

Coordinates	4113713.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ytterbium(iii)trisodiumtris-(S)-1,1'-bis(2-naphtoate) tetrahydrofurane solvate
Formula	C84 H84 Na3 O12 Yb
Calculated formula	C84 H84 Na3 O12 Yb
SMILES	[Yb]123([O]4c5ccc6ccccc6c5c5c6c(ccc5[O]15)cccc6)([O]([Na]4([O]1CCCC1)[O]1CCCC1)c1ccc4ccccc4c1c1c([O]24)ccc2ccccc12)[O]([Na]5([O]1CCCC1)[O]1CCCC1)c1ccc2ccccc2c1c1c([O]3[Na]4([O]2CCCC2)[O]2CCCC2)ccc2ccccc12
Title of publication	Solution versus Solid-State Structure of Ytterbium Heterobimetallic Catalysts
Authors of publication	Lorenzo Di Bari; Moreno Lelli; Guido Pintacuda; Gennaro Pescitelli; Fabio Marchetti; Piero Salvadori
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5549 - 5558
a	15.286 ± 0.001 Å
b	15.286 ± 0.001 Å
c	18.709 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	3785.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178908 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/37.	4113713.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113713.cif
66984	2012-09-18	cif/ Adding structures of 4113713 via cif-deposit CGI script.	4113713.cif