Crystallography Open Database

Information card for entry 4330065

Preview

Coordinates	4330065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H67 Ga O3 Ti3
Calculated formula	C55 H67 Ga O3 Ti3
SMILES	C12[Ti]34567([c]8([c]3([c]4([c]5([c]68C)C)C)C)C)[O]([Ga](c3ccccc3)(c3ccccc3)c3ccccc3)[Ti]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)O[Ti]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)O7.c1ccccc1
Title of publication	Co-complexation of Lithium Gallates on the Titanium Molecular Oxide {[Ti(η5-C5Me5)(μ-O)}3(μ3-CH)]
Authors of publication	María Gómez-Pantoja; Pilar Gómez-Sal; Alberto Hernán-Gómez; Avelino Martín; Miguel Mena; Cristina Santamaría
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8964 - 8972
a	11.129 ± 0.001 Å
b	20.839 ± 0.005 Å
c	22 ± 0.006 Å
α	90°
β	99.34 ± 0.014°
γ	90°
Cell volume	5034.5 ± 1.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1192
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.2109
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
179403 (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 4/33/00.	4330065.cif
79312	2013-04-04	cif/ Adding structures of 4330065 via cif-deposit CGI script.	4330065.cif