Crystallography Open Database

Information card for entry 4314494

Preview

Coordinates	4314494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H20 F10 O4 Ta2
Calculated formula	C8 H20 F10 O4 Ta2
SMILES	[Ta](F)(F)(F)(F)(F)[F-].[Ta]12(F)(F)(F)(F)([O](C)CC[O]1C)[O](C)CC[O]2C
Title of publication	Structures and Unusual Rearrangements of Coordination Adducts of MX5 (M = Nb, Ta; X = F, Cl) with Simple Diethers. A Crystallographic, Spectroscopic, and Computational Study
Authors of publication	Riccardo Bini; Cinzia Chiappe; Fabio Marchetti; Guido Pampaloni; Stefano Zacchini
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	339 - 351
a	12.65 ± 0.005 Å
b	12.719 ± 0.005 Å
c	12.671 ± 0.005 Å
α	90°
β	118.92 ± 0.005°
γ	90°
Cell volume	1784.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0999
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179218 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/44.	4314494.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314494.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314494.cif
7621	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314494 via cif-deposit CGI script.	4314494.cif