Crystallography Open Database

Information card for entry 4304418

Preview

Coordinates	4304418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H132 Co N14 O5 Ta6
Calculated formula	C120 H132 Co N14 O5 Ta6
SMILES	[Ta]1234([N]5(c1ccccc1)[Ta]678([N]1(c1ccccc1)[Ta]19%10([N]6(c6ccccc6)[Ta]6%11%12([N]1(c1ccccc1)[Ta]1%13([N]2(c2ccccc2)[Ta]5([O]47961)(=Nc1ccccc1)([N]%11%13c1ccccc1)[N]8%12c1ccccc1)(=Nc1ccccc1)[N]3%10c1ccccc1)=Nc1ccccc1)=Nc1ccccc1)=Nc1ccccc1)=Nc1ccccc1.[Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Oxygen-Centered Hexatantalum Tetradecaimido Cluster Complexes
Authors of publication	Jamin L. Krinsky; Laura L. Anderson; John Arnold; Robert G. Bergman
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1053 - 1066
a	24.989 ± 0.002 Å
b	15.2762 ± 0.0014 Å
c	29.288 ± 0.003 Å
α	90°
β	99.836 ± 0.001°
γ	90°
Cell volume	11016 ± 1.8 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179082 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/44.	4304418.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304418.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304418.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.	4304418.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304418.cif