Crystallography Open Database

Information card for entry 4300882

Preview

Coordinates	4300882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 Cl6 F6 Ir2 N8 O6 S2
Calculated formula	C72 H78 Cl6 F6 Ir2 N8 O6 S2
SMILES	[Ir]12([n]3ccccc3c3ccc(cc13)C)([n]1ccccc1c1ccc(cc21)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthetic Control of Excited-State Properties in Cyclometalated Ir(III) Complexes Using Ancillary Ligands
Authors of publication	Jian Li; Peter I. Djurovich; Bert D. Alleyne; Muhammed Yousufuddin; Nam N. Ho; J. Christopher Thomas; Jonas C. Peters; Robert Bau; Mark E. Thompson
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1713 - 1727
a	13.262 ± 0.003 Å
b	13.655 ± 0.003 Å
c	22.981 ± 0.005 Å
α	81.376 ± 0.004°
β	89.894 ± 0.004°
γ	89.963 ± 0.003°
Cell volume	4114.6 ± 1.6 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1262
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
179046 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/08.	4300882.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300882.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300882.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.	4300882.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4300882.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300882.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300882.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300882.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300882.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300882.cif