Crystallography Open Database

Information card for entry 7001522

Preview

Coordinates	7001522.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C78 Ba3 D114 O12
Calculated formula	C78 Ba3 D114 O12
SMILES	[Ba]1234([O]([Ba]([O]1c1c(c([2H])c(c([2H])c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])([O]2c1c(c([2H])c(c([2H])c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])([O]1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])([O]1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])[O]1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])c1c(c([2H])c(c([2H])c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])[O]([Ba]([O]3c1c(c([2H])c(c([2H])c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])([O]4c1c(c([2H])c(c([2H])c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])([O]1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])([O]1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])[O]1C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])c1c(c([2H])c(c([2H])c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
Title of publication	Metal based synthetic routes to heavy alkaline earth aryloxo complexes involving ligands of moderate steric bulk
Authors of publication	Deacon, Glen B.; Junk, Peter C.; Moxey, Graeme J.; Guino-o, Marites; Ruhlandt-Senge, Karin
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	25
Pages of publication	4878 - 4887
a	11.9104 ± 0.0002 Å
b	12.2311 ± 0.0002 Å
c	14.5434 ± 0.0003 Å
α	109.929 ± 0.001°
β	97.973 ± 0.001°
γ	97.977 ± 0.001°
Cell volume	1932.73 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0245
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7001522.cif
179713	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 7/00/15.	7001522.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001522.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001522.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.	7001522.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001522.cif