Crystallography Open Database

Information card for entry 7007800

Preview

Coordinates	7007800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H113 Ag2 F12 N3 P10 S16
Calculated formula	C134 H113 Ag2 F12 N3 P10 S16
SMILES	[Ag]12([P](C3=C([P]1(c1ccccc1)c1ccccc1)SC(=C1SC(=C(S1)C)C)S3)(c1ccccc1)c1ccccc1)[P](C1=C([P]2(c2ccccc2)c2ccccc2)SC(S1)=C1SC(=C(S1)C)C)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].CC#N.N#CC
Title of publication	A series of complexes of the phosphorus-based TTF ligand o-P2 with the metal ions Fe(II), Co(II), Ni(II), Pd(II), Pt(II), and Ag(I).
Authors of publication	Uzelmeier, Calvin E.; Smucker, Bradley W.; Reinheimer, Eric W.; Shatruk, Mikhail; O'Neal, Amanda W; Fourmigué, Marc; Dunbar, Kim R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	44
Pages of publication	5259 - 5268
a	25.098 ± 0.013 Å
b	21.265 ± 0.011 Å
c	26.793 ± 0.014 Å
α	90°
β	109.509 ± 0.011°
γ	90°
Cell volume	13479 ± 12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1886
Residual factor for significantly intense reflections	0.1001
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2303
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
179782 (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 7/00/78.	7007800.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007800.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007800.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.	7007800.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007800.cif