Crystallography Open Database

Information card for entry 4304417

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Coordinates	4304417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H94 N14 O Ta6
Calculated formula	C108 H94 N14 O Ta6
SMILES	[Ta]1234([O]5678[Ta]9%10%11([N]1([Ta]1%125([N]%11([Ta]5%116([N]%10([Ta]68([N]29c2ccccc2)([N]5([Ta]7([N]1%11c1ccccc1)(=Nc1ccccc1)([N]3%12c1ccccc1)[N]46c1ccccc1)c1ccccc1)=Nc1ccccc1)c1ccccc1)=Nc1ccccc1)c1ccccc1)=Nc1ccccc1)c1ccccc1)=Nc1ccccc1)=Nc1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
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	14.137 ± 0.003 Å
b	14.262 ± 0.003 Å
c	14.343 ± 0.003 Å
α	76.192 ± 0.004°
β	72.097 ± 0.004°
γ	60.491 ± 0.004°
Cell volume	2381.5 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
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.	4304417.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304417.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304417.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.	4304417.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304417.cif