Crystallography Open Database

Information card for entry 7007199

Preview

Coordinates	7007199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 B4 F16 N12 Re2
Calculated formula	C38 H36 B4 F16 N12 Re2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1ccc2c3[n]1[Re]14([N]#CC)([N]#CC)[n]5c6c(ccc[n]6[Re]64([n]3c(cc2)c2[n]6cccc2)([N]#CC)[N]#CC)ccc5c2[n]1cccc2.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
Title of publication	Syntheses and reactivity studies of solvated dirhenium acetonitrile complexes.
Authors of publication	Bera, Jitendra K.; Schelter, Eric J.; Patra, Sanjib K.; Bacsa, John; Dunbar, Kim R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	33
Pages of publication	4011 - 4019
a	10.682 ± 0.002 Å
b	11.634 ± 0.002 Å
c	12.32 ± 0.003 Å
α	62.42 ± 0.03°
β	73.43 ± 0.03°
γ	83.9 ± 0.03°
Cell volume	1300.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179775 (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 7/00/71.	7007199.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007199.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007199.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.	7007199.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007199.cif