Crystallography Open Database

Information card for entry 7001934

7001933 << 7001934 >> 7001935

Preview

Coordinates	7001934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 Cl8 Nb2 O4
Calculated formula	C4 H8 Cl8 Nb2 O4
SMILES	C[O]1CC(=[O][Nb]1(Cl)(Cl)(Cl)O[Nb](Cl)(Cl)(Cl)(Cl)Cl)OC
Title of publication	Fragmentation of oxygen-containing molecules via C‒O bond cleavage promoted by coordination to niobium and tantalum pentahalides
Authors of publication	Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	34
Pages of publication	6759 - 6772
a	11.4931 ± 0.0006 Å
b	15.0005 ± 0.0008 Å
c	19.9805 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3444.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0184
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0369
Weighted residual factors for all reflections included in the refinement	0.0376
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
179717 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/19.	7001934.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001934.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001934.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001934.cif