Crystallography Open Database

Information card for entry 2225225

Preview

Coordinates	2225225.cif
Structure factors	2225225.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Hexa-acetonitrile ruthenium(II) bis(hexabromocarboranate) acetonitrile solvate
Chemical name	Hexakis(acetonitrile-κ<i>N</i>)ruthenium(II) bis(hexabromocarbadodecaborate) acetonitrile solvate
Formula	C16 H33 B22 Br12 N7 Ru
Calculated formula	C16 H33 B22 Br12 N7 Ru
SMILES	[Ru]([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)[N]#CC.Br[B]1234[B]567(Br)[B]89%10(Br)[B]%11%12%13(Br)[B]%141(Br)([B]258%11Br)[BH]12%13[CH]58%11[BH]36([BH]795[BH]%10%1218)[BH]4%142%11.Br[B]1234[B]567(Br)[B]89%10(Br)[B]%11%12%13(Br)[B]%141(Br)([B]258%11Br)[BH]12%13[CH]58%11[BH]36([BH]795[BH]%10%1218)[BH]4%142%11.N#CC
Title of publication	Hexakis(acetonitrile-κ<i>N</i>)ruthenium(II) bis(hexabromocarbadodecaborate) acetonitrile solvate
Authors of publication	Masland, Joshua; Diaz, Jason; Eady, Shawn; Lobkovsky, Emil; Larsen, Anna
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	m325 - m326
a	21.332 ± 0.002 Å
b	11.7577 ± 0.001 Å
c	20.262 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5082 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181173 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/52.	2225225.cif 2225225.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2225225.cif 2225225.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2225225.cif 2225225.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225225.cif 2225225.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225225.cif 2225225.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2225225.cif 2225225.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2225225.cif 2225225.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2225225.cif 2225225.hkl
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	2225225.cif