Crystallography Open Database

Information card for entry 7001520

Preview

Coordinates	7001520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H120 Ba5 O20
Calculated formula	C70 H120 Ba5 O20
SMILES	[Ba]12345([O]678(C)[Ba]9%10%11([O]1(C)[Ba]1%127([O]%11([Ba]7%118([O]%10([Ba]86([O]29C)([O]7c2c(cc(cc2C)C)C)([O]3c2c(cc(cc2C)C)C)[O](C)CC[O]8C)C)([O]1c1c(cc(cc1C)C)C)[O](C)CC[O]%11C)C)([O]4c1c(cc(cc1C)C)C)[O](C)CC[O]%12C)Oc1c(cc(cc1C)C)C)[O](C)CC[O]5C.O(C)CCOC
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	13.3157 ± 0.0003 Å
b	14.4496 ± 0.0004 Å
c	22.706 ± 0.0005 Å
α	95.015 ± 0.001°
β	106.016 ± 0.001°
γ	97.745 ± 0.001°
Cell volume	4125.14 ± 0.18 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	0.1072
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1367
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
179713 (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 7/00/15.	7001520.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001520.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001520.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.	7001520.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001520.cif