Crystallography Open Database

Information card for entry 7009729

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Coordinates	7009729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 B2 F8 N O2 Ru
Calculated formula	C13 H15 B2 F8 N O2 Ru
SMILES	[Ru]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4[cH]5%11)[cH]1[cH]6[cH]7[cH]8[cH]9[cH]%101.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(=O)=O
Title of publication	Making and converting organometallic pseudo-polymorphs via non-solution methods †
Authors of publication	Braga, Dario; Cojazzi, Gianna; Abati, Alexander; Maini, Lucia; Polito, Marco; Scaccianoce, Laura; Grepioni, Fabrizia
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	21
Pages of publication	3969
a	18.184 ± 0.004 Å
b	11.865 ± 0.003 Å
c	18.251 ± 0.004 Å
α	90°
β	117.118 ± 0.005°
γ	90°
Cell volume	3504.8 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1039
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
179801 (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 7/00/97.	7009729.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009729.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009729.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.	7009729.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009729.cif