Crystallography Open Database

Information card for entry 7014038

Preview

Coordinates	7014038.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(1,2,3,4,5-pentamethylcyclopentadienyl)barium(II) diglyme
Formula	C26 H44 Ba O3
Calculated formula	C26 H44 Ba O3
SMILES	[Ba]123456789%10([O](CC[O]2CC[O]1C)C)([c]1([c]5([c]9([c]3([c]71C)C)C)C)C)[c]1([c]4([c]6([c]8([c]%101C)C)C)C)C
Title of publication	Synthesis and characterisation of cyclopentadienyl complexes of barium: precursors for atomic layer deposition of BaTiO3.
Authors of publication	Hatanpää, Timo; Vehkamäki, Marko; Mutikainen, Ilpo; Kansikas, Jarno; Ritala, Mikko; Leskelä, Markku
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2004
Journal issue	8
Pages of publication	1181 - 1188
a	15.107 ± 0.001 Å
b	15.107 ± 0.0019 Å
c	24.052 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5489.2 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179844 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/40.	7014038.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014038.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014038.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7014038.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7014038.cif