Crystallography Open Database

Information card for entry 7002736

Preview

Coordinates	7002736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H6 N12 O22 U4
Calculated formula	C10 H6 N12 O22 U4
SMILES	c1(c2ncccn2)n2[n](nn1)[U]13(=O)(O[U]4(=O)(n5c(c6ncccn6)nn[n]5[U]5(O[U]2([O]35)(=O)(=O)=O)([O]14)(=O)(=O)=O)(=O)=O)(=O)=O.O.O.O.O.O.O
Title of publication	Influence of metal ions, coligands and reaction conditions on the structural versatility and properties of 5-pyrimidyl-tetrazolate containing complexes
Authors of publication	Rodríguez-Diéguez, Antonio; Mota, Antonio J.; Seco, José M.; Palacios, María A.; Romerosa, Antonio; Colacio, Enrique
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	43
Pages of publication	9578 - 9586
a	7.286 ± 0.0008 Å
b	9.1012 ± 0.001 Å
c	13.1812 ± 0.0014 Å
α	82.668 ± 0.001°
β	79.381 ± 0.002°
γ	73.624 ± 0.001°
Cell volume	821.59 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0398
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.797
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
179731 (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 7/00/27.	7002736.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002736.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002736.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.	7002736.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002736.cif