Crystallography Open Database

Information card for entry 2017567

2017566 << 2017567 >> 2017568

Preview

Coordinates	2017567.cif
Structure factors	2017567.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	bis[4'-(<i>p</i>-tolyl)-2,2':6',2''-terpyridine]iridium(III) tris(hexafluorophosphate) acetonitrile disolvate
Formula	C48 H40 F18 Ir N8 P3
Calculated formula	C48 H40 F18 Ir N8 P3
SMILES	c1cccc2[n]1[Ir]134([n]5ccccc5c5cc(cc([n]15)c1[n]4cccc1)c1ccc(cc1)C)[n]1c2cc(cc1c1[n]3cccc1)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Mono- and bis-tolylterpyridine iridium(III) complexes
Authors of publication	Hinkle, Lindsay M.; Young, Jr, Victor G.; Mann, Kent R.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	m62 - m64
a	14.6977 ± 0.0014 Å
b	16.3737 ± 0.0016 Å
c	21.42 ± 0.002 Å
α	90°
β	105.639 ± 0.002°
γ	90°
Cell volume	4964 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180844 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/75.	2017567.cif 2017567.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017567.cif 2017567.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017567.cif 2017567.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.	2017567.cif 2017567.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017567.cif 2017567.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).	2017567.cif 2017567.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.	2017567.cif 2017567.hkl
1088	2010-04-11	hkl/ Adding Fobs tada for the recent IUCr data deposition.	2017567.cif 2017567.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.	2017567.cif