Crystallography Open Database

Information card for entry 4309270

Preview

Coordinates	4309270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H120 Al4 Ba2 O12
Calculated formula	C75 H120 Al4 Ba2 O12
SMILES	[Ba]12([O]3C(Cc4cccc([O]1[Al](C)(C)C)c34)(C)C)([O]1C(Cc3cccc([O]2[Al](C)(C)C)c13)(C)C)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)C
Title of publication	Synthesis of Homoleptic Barium Alkoxides and Aryloxides and Their Reactions with Al(CH3)3: a Convenient Route to Heterometallic Species
Authors of publication	Józef Utko; Sławomir Szafert; Lucjan B. Jerzykiewicz; Piotr Sobota
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5194 - 5196
a	10.698 ± 0.003 Å
b	38.025 ± 0.006 Å
c	10.968 ± 0.003 Å
α	90°
β	97.99 ± 0.03°
γ	90°
Cell volume	4418.4 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1105
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179130 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/92.	4309270.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309270.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309270.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.	4309270.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309270.cif